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| CAS No.: | 95095-84-4 |
|---|---|
| Name: | 3-Amino-6-chloropyridine-2-carbonitrile |
| Molecular Structure: | |
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| Formula: | C6H4ClN3 |
| Molecular Weight: | 153.571 |
| Synonyms: | 3-Amino-6-chloropyridine-2-carbonitrile; |
| Density: | 1.427 g/cm3 |
| Melting Point: | 175-176.5 °C(Solv: ethanol (64-17-5)) |
| Boiling Point: | 372.4 °C at 760 mmHg |
| Flash Point: | 179 °C |
| PSA: | 62.70000 |
| LogP: | 1.77008 |
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Specification
The 2-Pyridinecarbonitrile,3-amino-6-chloro- is an organic compound with the formula C6H4ClN3. The systematic name of this chemical is 3-amino-6-chloropyridine-2-carbonitrile. With the CAS registry number 95095-84-4, it is also named as 3-Amino-6-chloro-2-cyanopyridine. The product's categories are Amines; Pyridines.
The other characteristics of 2-Pyridinecarbonitrile,3-amino-6-chloro- can be summarized as: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.79; (4)ACD/LogD (pH 7.4): 1.79; (5)ACD/BCF (pH 5.5): 13.56; (6)ACD/BCF (pH 7.4): 13.56; (7)ACD/KOC (pH 5.5): 224.9; (8)ACD/KOC (pH 7.4): 224.9; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 39.92 Å2; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 37.56 cm3; (15)Molar Volume: 107.5 cm3; (16)Polarizability: 14.89×10-24 cm3; (17)Surface Tension: 72.2 dyne/cm; (18)Density: 1.42 g/cm3; (19)Flash Point: 179 °C; (20)Enthalpy of Vaporization: 61.95 kJ/mol; (21)Boiling Point: 372.4 °C at 760 mmHg; (22)Vapour Pressure: 9.67E-06 mmHg at 25°C.
Preparation of 2-Pyridinecarbonitrile,3-amino-6-chloro-: It can be obtained by 6-Chloro-3-nitro-2-pyridinecarbonitrile. This reaction needs reagent conc.HCl, iron powder and solvent methanol by heating. The reaction time is 0.5 hours. The yield is 34%.
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Uses of 2-Pyridinecarbonitrile,3-amino-6-chloro-: It can react with carbamimidoyl chloride; hydrochloride to get 6-chloro-pyrido[3,2-d]pyrimidine-2,4-diamine. This reaction needs various solvent(s) at temperature of 165 - 190 °C. The reaction time is 10 min. The yield is 57%.
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People can use the following data to convert to the molecule structure.
1. SMILES:Clc1nc(C#N)c(N)cc1
2. InChI:InChI=1/C6H4ClN3/c7-6-2-1-4(9)5(3-8)10-6/h1-2H,9H2
3. InChIKey:GGQNLFCQZACXET-UHFFFAOYAD
4. Std. InChI:InChI=1S/C6H4ClN3/c7-6-2-1-4(9)5(3-8)10-6/h1-2H,9H2
5. Std. InChIKey:GGQNLFCQZACXET-UHFFFAOYSA-N