methyl 4-amino-3-chloropyridine-2-carboxylate

• ChemBase ID: 159977
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1cnc(c(c1N)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1nccc(c1Cl)N
• InChI: InChI=1S/C7H7ClN2O2/c1-12-7(11)6-5(8)4(9)2-3-10-6/h2-3H,1H3,(H2,9,10)
• InChIKey: OEYBXFXRHKGKML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-chloropyridine-2-carboxylate
• IUPAC Traditional name: methyl 4-amino-3-chloropyridine-2-carboxylate
• Synonyms: Methyl 4-Amino-3-chloropicolinate; 4-Amino-3-chloro-2-pyridinecarboxylic Acid Methyl Ester; 4-Amino-3-chloropicolinic Acid Methyl Ester

Database IDs

• PubChem SID: 162254112
• PubChem CID: 71313191

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67195374
• LogD (pH = 7.4): 0.7193773
• Log P: 0.7200194
• Molar Refractivity: 45.0596 cm^3
• Polarizability: 17.004192 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A603715

The methyl ester of a disubstituted picolininc acid.