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N-methylpyrrole

5月 17th, 2024 News

N-methylpyrrole structural formula

Structural formula

Business number 02BB
Molecular formula C5H7N
Molecular weight 81.12
label

1-methylpyrrole,

1-Methylpyrrol

Numbering system

CAS number:96-54-8

MDL number:MFCD00005345

EINECS number:202-513-7

RTECS number:UX9640000

BRN number:104181

PubChem number:24902047

Physical property data

1. Properties: liquid.

2. Density (g/mL, 20?): 0.914

3. Relative vapor density (g/mL, air=1): 2.8

4. Melting point (ºC): ?57

5. Boiling point (ºC, normal pressure): 112-113

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: 1.489

8. Flash point (ºC): 15

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 20.2ºC): 15

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) distribution coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

Mutagenicity: DNA repair test: Bacillus subtilis, 40600?g/disk;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 26.80

2. Molar volume (cm3/mol): 93.7

3. Isotonic specific volume (90.2K ): 219.1

4. Surface tension (dyne/cm): 29.8

5. Polarizability (10-24cm3): 10.62

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 4.9

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 37.2

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: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None

Purpose

It can be used as raw material for organic synthesis and widely used as pharmaceutical intermediates and organic solvents. The intermediate of Tonidine can also be used as dye stabilizer and preservative.

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2-amino-4,6-dihydroxypyrimidine

5月 17th, 2024 News

2-amino-4,6-dihydroxypyrimidine structural formula

Structural formula

Business number 0176
Molecular formula C4H5N3O2
Molecular weight 127
label

2-Amino-4,6-pyrimidinediol

Numbering system

CAS number:56-09-7

MDL number:MFCD00006094

EINECS number:200-256-5

RTECS number:UW7361000

BRN number:510297

PubChem number:24890936

Physical property data

1. Properties: White amorphous powder

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

3. Relative vapor density (g/mL, air=1): Not determined

4. Melting point (decomposition, ºC): 330

5. Boiling point (ºC, normal pressure): Not determined Determined

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

7. Refractive index: Not determined

8. Flash point (ºC): Not determined Determined

9. Specific rotation (º): Undetermined

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

11. Vapor Pressure (kPa, 25ºC): Undetermined

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

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

p>

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil-water (octanol/water) partition coefficient Logarithmic value of p>

19. Solubility: Insoluble in water, insoluble in common organic solvents, soluble in alkaline aqueous solutions, absorbing water in humid air.

Toxicological data

Ecological data

None

Molecular structure data

1. Molar refractive index: 30.43

2. Molar volume (cm3/mol): 75.0

3. Isotonic specific volume (90.2K ): 251.4

4. Surface tension (dyne/cm): 126.1

5. Polarizability (10-24cm3): 12.06

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -1.4

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

p>

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 5

6. Topological molecular polar surface area (TPSA): 87.7

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 206

10. Isotopic atoms Number??: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine chemical bonds Number of stereocenters: 0

14. Number of stereocenters of uncertain chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

Stored sealed and protected from light.

Synthesis method

The preparation method is to add sodium ethoxide and diethyl malonate into the reaction kettle, then add guanidine nitrate, stir, and heat to reflux for 7 hours, cool to room temperature and discharge, the filtrate is distilled to recover absolute ethanol, and filtered The cake is then put into the water washing kettle, stirred with water, and heated to 80°C. After it is completely dissolved, slowly add concentrated hydrochloric acid, adjust the pH value to neutral, filter and discharge the material to obtain the finished product.

Purpose

2-Amino-4,6-dihydroxypyrimidine is an intermediate for the preparation of 2-amino-4,6-dimethoxypyrimidine, which can be used to produce sulfonylurea herbicides such as bensulfuron-methyl and pyridine. Cisulfuron-methyl, nicosulfuron-methyl, etc.

Used as an intermediate for the herbicides bensulfuron-methyl and pyrazosulfuron-methyl.

Important pharmaceutical intermediates.

Used for the synthesis of ADCP, ACMP, and ADMP.

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cordycepin

5月 17th, 2024 News

Cordyceps sinensis structural formula

Structural formula

Business number 01HA
Molecular formula C10H13N5O3
Molecular weight 251.24
label

cordycepin,

3′-deoxyadenosine,

Cordyceps products,

cordycepin militaris,

Cordyceps mycelium,

3-deoxyacylglycoside,

3′-Deoxyadenosine,

3′-Deoxy-D-adenosine,

9-Cordyceposidoadenine

Numbering system

CAS number:73-03-0

MDL number:MFCD00037998

EINECS number:200-791-4

RTECS number:AU7358610

BRN number:35194

PubChem number:24892611

Physical property data

1. Character:Needle crystal


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


3. Relative vapor density (g/mL,AIR=1): Unsure


4. Melting point (ºC):225-226


5. Boiling point (ºC,Normal pressure): Uncertain


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


7. Refractive index:Not sure


8. Flash Point (ºC): Unsure


9. Specific rotation (º): [?]D20 ?47°,[?]D27?42°
10. Autoignition point or ignition temperature (ºC): Unsure

11. Vapor pressure (kPa,25 ºC): Unsure


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


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


14. Critical temperature (ºC): Unsure


15. Critical pressure (KPa): Unsure


16. oil and water ( Octanol/water) Log value of partition coefficient: Uncertain


17. Explosion limit (%,V/V): Unsure


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


19. Solubility: soluble in water.

Toxicological data

Reproduction: mouse abdominal cavity TDLo?80 mg/kgSEX/DURATION : female 7 day(s) after conception;

Mutagenic:MicroorganismsMutation Testing System?25 mg/L; Non-mammalian liver mutation testing system?100 umol /L; Human fibroblastDNADamage detection system?500 umol/L ;

Ecological data

None

Molecular structure data

1. Molar refractive index:59.10


2. Moore Volume (m3/mol): 130.8


3. isotonic specific volume (90.2K):407.1


4. Surface Tension (dyne/cm):93.6


5. Polarizability?10-24cm3): 23.43

Compute chemical data

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

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 7

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 3

6. Topological molecule polar surface area 119

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 307

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 3

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 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 in0Store dry and below ?.

Synthesis method

[ Cordyceps militaris (L.)Link] can also be chemically synthesized or biosynthesized

Purpose

For biochemical research, inhibitors of ribonucleic acid synthesis.

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