-
Name
3-AMINO-2-CHLORO-ISONICOTINIC ACID METHYL ESTER
- EINECS
- CAS No. 173435-41-1
- Article Data5
- CAS DataBase
- Density 1.384 g/cm3
- Solubility
- Melting Point
- Formula C7H7ClN2O2
- Boiling Point 317.4 °C at 760 mmHg
- Molecular Weight 186.598
- Flash Point 145.7 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3-Amino-2-chloroisonicotinicacid methyl ester;
- PSA 65.21000
- LogP 1.68500
Methyl 3-amino-2-chloroisonicotinate Specification
The IUPAC name of 4-Pyridinecarboxylicacid, 3-amino-2-chloro-, methyl ester is methyl 3-amino-2-chloropyridine-4-carboxylate. With the CAS registry number 173435-41-1, it is also named as 3-Amino-2-chloroisonicotinicacid methyl ester. The product's categories are Pharmacetical; Amines; Pyridines; Pyridine; API Intermediates. In addition, its molecular formula is C7H7ClN2O2 and molecular weight is 186.6.
The other characteristics of 4-Pyridinecarboxylicacid, 3-amino-2-chloro-, methyl ester can be summarized as: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.37; (4)ACD/LogD (pH 7.4): 2.37; (5)ACD/BCF (pH 5.5): 37.49; (6)ACD/BCF (pH 7.4): 37.49; (7)ACD/KOC (pH 5.5): 465.85; (8)ACD/KOC (pH 7.4): 465.85; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 42.43 Å2; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 45.24 cm3; (15)Molar Volume: 134.7 cm3; (16)Polarizability: 17.93×10-24cm3; (17)Surface Tension: 55.5 dyne/cm; (18)Density: 1.384 g/cm3; (19)Flash Point: 145.7 °C; (20)Enthalpy of Vaporization: 55.88 kJ/mol; (21)Boiling Point: 317.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000386 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1nccc(C(=O)OC)c1N
(2)InChI: InChI=1/C7H7ClN2O2/c1-12-7(11)4-2-3-10-6(8)5(4)9/h2-3H,9H2,1H3
(3)InChIKey: KSZMBXHYSQDICN-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C7H7ClN2O2/c1-12-7(11)4-2-3-10-6(8)5(4)9/h2-3H,9H2,1H3
(5)Std. InChIKey: KSZMBXHYSQDICN-UHFFFAOYSA-N
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