2-AMINO-4 – Amine Catalysts

2-amino-4,6-dihydroxypyrimidine

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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

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

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.

2-amino-4,6-dichloropyrimidine

admin — Fri, 17 May 2024 07:09:09 +0000

Structural formula

Business number	0174
Molecular formula	C4H3Cl2N3
Molecular weight	164
label	2-amino-4,6-dichloropyrimidine

Numbering system

CAS number:56-05-3

MDL number:MFCD00006090

EINECS number:200-253-9

RTECS number:UV6260485

BRN number:118454

PubChem number:24846101

Physical property data

1. Properties: white crystal, industrial product is light yellow solid.

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

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

4. Melting point (ºC): 223~225

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: Insoluble in water, soluble in acetone, Dichloroethane and hot toluene.

Toxicological data

1. Acute toxicity: Rat oral LDLo: 1500mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 36.46

2. Molar volume (cm³/mol): 102.0

3. Isotonic specific volume (90.2K ): 293.1

4. Surface tension (dyne/cm): 68.0

5. Polarizability (10^-24cm³): 14.45

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.8

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecular polar surface area (TPSA): 51.8

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 89.8

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: 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 kept sealed.

Synthesis method

Add 2-amino-4,6-dihydroxypyrimidine, phosphorus oxychloride and dichloroethane to the reaction kettle. After heating to 80ºC, add the triethylamine and dichloroethane solution dropwise to the reaction solution. The dropping time For more than 1 hour, reflux the mixture at 80~84ºC for 2 hours, add water to dissolve, filter, wash and dry to obtain the finished product.

Purpose

Mainly used for the preparation of intermediates of 2-amino-4,6-dimethoxypyrimidine and 2-amino-4-methoxy-6-chloro-pyrimidine.