Name: 3-AMINO-2-CHLORO-ISONICOTINIC ACID METHYL ESTER
SKU: 173435-41-1

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Basic Information

Molecular Structure:
CAS No.:	173435-41-1
Name:	3-AMINO-2-CHLORO-ISONICOTINIC ACID METHYL ESTER
Article Data:	5

Formula:	C₇H₇ClN₂O₂
Molecular Weight:	186.598
Synonyms:	3-Amino-2-chloroisonicotinicacid methyl ester;
Density:	1.384 g/cm³
Boiling Point:	317.4 °C at 760 mmHg
Flash Point:	145.7 °C
PSA:	65.21000
LogP:	1.68500

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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