2-pyridine aldehyde oxime methyl chloride

2-pyridine aldehyde oxime methyl chloride structural formula

Structural formula

Business number 014G
Molecular formula C7H9ClN2O
Molecular weight 172.62
label

Pyridine-2-carboxaldehyde oxime methane chloride,

pralidoxime chloride,

pralidoxime chloride,

2-pyridine aldehyde,

Phosphosphonate,

Pyridine-2-carboxaldehyde oxime methyl chloride,

Pyridine-2-carboxaldoxime methochloride

Numbering system

CAS number:51-15-0

MDL number:MFCD00011981

EINECS number:200-080-9

RTECS number:UU4200000

BRN number:4163981

PubChem number:24899005

Physical property data

1. Properties: yellow-white crystalline powder.

2. Density (g/mL, 25/4?): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 235-238? (decomposition)

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, normal pressure) 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation ( º): Not determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined Determined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17 . Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: in 25? water Solubility is 640mg/ml.

Toxicological data

1. Acute toxicity: human intravenous TDLo: 14mg/kg; human intravenous TDLo: 15mg/kg; rat intravenous LD50: 96mg/kg; rat intramuscular LD50: 150mg/kg; mouse oral LD50: 4100mg/kg; Mouse abdominal LD50: 155 mg/kg; Mouse intravenous LD50: 90mg/kg; Mouse intramuscular LD50: 100mg/kg; Dog intramuscular LD50: 75 mg/kg; Rabbit intravenous LD50: 95 mg/kg; Guinea pig intramuscular Internal LD50: 168mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: not available

2. Molar volume (cm3/mol): not available

3. etc. Zhang Birong (90.2K):???Available

4. Surface tension (dyne/cm): None available

5. Polarizability (10-24cm3): None

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP):

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 2

6. Topological molecular polar surface area (TPSA): 34.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 216

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters Number: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 2

Properties and stability

None

Storage method

This product should be sealed and stored away from light.

Synthesis method

2-methylpyridine reacts with methyl chloride to obtain 2-methylpyridine methyl chloride salt. The base is nitrosated with ethyl nitrite to obtain pralidoxime chloride sodium salt, which is then dissolved in ethanol solution with concentrated hydrochloric acid. Mix to pH=3-4, filter out sodium chloride, and concentrate the filtrate under reduced pressure to recover ethanol to obtain crude pralidoxime chloride, which is dissolved in distilled water, decolorized with activated carbon, and recrystallized to obtain the finished product.

Purpose

2-methylpyridine reacts with methyl chloride to obtain 2-methylpyridine methyl chloride salt. The base is nitrosated with ethyl nitrite to obtain pralidoxime chloride sodium salt, which is then dissolved in ethanol solution with concentrated hydrochloric acid. Mix to pH=3-4, filter out sodium chloride, and concentrate the filtrate under reduced pressure to recover ethanol to obtain crude pralidoxime chloride, which is dissolved in distilled water; activated carbon is decolorized; and recrystallized to obtain the finished product.

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N-ethyl o-toluidine

N-ethyl o-toluidine structural formula

Structural formula

Business number 0280
Molecular formula C9H13N
Molecular weight 135.21
label

N-ethyl o-toluidine,

2-Methyl-N-ethylaniline,

N-ethyl-2-methylaniline,

Ethylamino-o-toluene,

N-Ethyl-o-toluidine,

N-ethyl-2-methyl-Benzenamine,

CH3C6H4NHC2H5

Numbering system

CAS number:94-68-8

MDL number:MFCD00026695

EINECS number:202-354-3

RTECS number:None

BRN number:2689722

PubChem number:24846660

Physical property data

1. Properties: Colorless transparent liquid

2. Density (g/mL, 20?): 0.948

3. Relative vapor density (g/mL, air = 1): Undetermined

4. Melting point (ºC): -15

5. Boiling point (ºC, normal pressure): 218

6. Boiling point ( ºC, 1.3KPa): 95.5

7. Refractive index: 1.546

8. Flash point (ºC): 88

9. Specific rotation (º ): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 85ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Easily soluble in ethanol and Ether.

Toxicological data

None

Ecological data

This substance is harmful to the environment and it is recommended not to let it enter the environment. Special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 45.32

2. Molar volume (cm3/mol): 141.6

3. Isotonic specific volume (90.2K ): 343.5

4. Surface tension (dyne/cm): 34.5

5. Polarizability (10-24cm3): 17.96

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 12

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 90.7

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Store sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

1. Ethanol alkylation method: Fill a fluidized bed reactor with a capacity of 400 parts with H3PO4-SiO2 catalyst, with an internal surface area of ??400m2/g and a H3PO4 content of 10%. In the quartz evaporator installed at the lower part of the fluidized bed, evaporate 110 parts of the mixture of the following composition at 250°C, namely 66% o-toluidine and 34% ethanol [ratio 1:1.2 (molar ratio)]. The fluidized bed is heated to 330°C. 108 parts of condensate were obtained per hour, in which the content of N-ethyl o-toluidine was 60.0 parts, the content of N,N-diethyl o-toluidine was 10.7 parts, and the content of N, N-diethyl o-toluidine was 10.7 parts, and it also contained 14.5 parts of o-toluidine. The conversion rate was 80%, 82.5% of the reacted o-toluidine was converted into N-ethyl o-toluidine, and 13.1% was converted into N, N-diethyl o-toluidine. Alkylating agent ethanol is converted into ethylene by 5%.

2. Ethyl bromide alkylation method: Add 40 mL (0.37 mol) of o-toluidine (0.37 mol) and 14 mL (0.185 mol) of ethyl bromide to a 250 mL three-necked flask. After heating and refluxing for 2 hours, oxidize with 40% hydrogen. Sodium solution is alkalized. Then add a solution of 18.5g zinc chloride (0.136mol) and 20mL of water, and stir for 2.5h. Filter, and continuously extract the filtered solid with petroleum ether in a Soxhlet vessel. Wash the extract with dilute ammonia and distilled water, evaporate the petroleum ether, and distill the residual liquid under reduced pressure. Collect the 105~110°C (4.67kpa) fraction to obtain 21.1g. The yield of the finished product is 85% based on ethyl bromide.

Purpose

Dye intermediates. Used to synthesize basic red 6GDN, which is a basic dye with yellow-green fluorescence and is mainly used in dyes, pigments, inks, coatings, etc.

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Niacinamide

Niamide Structural Formula

Structural formula

Business number 014F
Molecular formula C16H18N4O2
Molecular weight 298.34
label

Nicotinamide,

Nialamine,

N-Benzyl-?-(isonicotinylhydrazino)propionamide,

Pyridine-4-carboxylic 2-[2-(benzylcarbamoyl)ethyl]hydrazide,

N-Isonicotinoyl-N’-[?-(N-benzylcarboxamido)ethyl]hydrazine

Numbering system

CAS number:51-12-7

MDL number:MFCD00010106

EINECS number:200-079-3

RTECS number:NS1225000

BRN number:492941

PubChem number:24278185

Physical property data

1. Properties: White crystalline powder. Slightly bitter taste.

2. Density (g/mL, 25/4?): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 152?153

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined Determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit ( %, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Easily soluble in acidic solvents, slightly soluble in water.

Toxicological data

1. Acute toxicity: rat oral LD50: 1700mg/kg; rat abdominal LD50: 760mg/kg; mouse oral LD50: 590mg/kg; mouse abdominal LD50: 200mg/kg; rabbit abdominal LD50: >150 mg /kg2. Other multi-dose toxicity: rat oral TDLo: 54600mg/kg26W-C3. Reproductive toxicity: female mouse subcutaneous TDLo: 5045mg/kg, conception after 6 days 4. Mutagenicity: mutation microorganismsTEST system: bacteria-Typhimurium Salmonella: 10ug/plate; DNA repairTEST system: bacteria – E. coli: 27umol/plate; mutation test system – not other specifiedTEST systems bacteria – Bacillus subtilis: 10mmol/L; DNA damage: mouse peritoneal cavity: 2450umol/kg; Sister chromosome exchange: mouse abdominal cavity: 435mg/kg

EcologyData

None

Molecular structure data

1. Molar refractive index: 83.57

2. Molar volume (cm3/mol): 247.9

3. Isotonic specific volume (90.2K ): 667.0

4. Surface tension (dyne/cm): 52.3

5. Polarizability (10-24cm3): 33.13

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 0.9

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 7

5. Number of tautomers: 6

6. Topological molecular polar surface area (TPSA): 83.1

7. Number of heavy atoms: 22

8. Surface charge: 0

9. Complexity: 350

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration Number of centers: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed with argon gas and stored below 0?.

Synthesis method

Prepared from isonicotinic hydrazide as raw material.

Purpose

Ammonia oxidase (MAO) inhibitor. Medicine (antidepressants).

This product is a monoamine oxidase inhibitor with the same effects, clinical uses and adverse reactions as phenelzine. Used to treat various forms of depression, anxiety, and phobias, as well as for sore throats.

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