2-chloro-6-(2-methoxyphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 14358
• Molecular Formular: C13H10ClNO3
• Molecular Mass: 263.6764
• Monoisotopic Mass: 263.03492087
• SMILES: c1(c2c(cccc2)OC)nc(c(cc1)C(=O)O)Cl
• Canonical SMILES: COc1ccccc1c1ccc(c(n1)Cl)C(=O)O
• InChI: InChI=1S/C13H10ClNO3/c1-18-11-5-3-2-4-8(11)10-7-6-9(13(16)17)12(14)15-10/h2-7H,1H3,(H,16,17)
• InChIKey: GSADYPSKQPUONA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(2-methoxyphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-(2-methoxyphenyl)pyridine-3-carboxylic acid
• Synonyms: 2-Chloro-6-(2-methoxyphenyl)nicotinic acid

Database IDs

• MDL Number: MFCD02232161
• PubChem SID: 160977665
• PubChem CID: 828504

CALCULATED PROPERTIES

• Acid pKa: 3.62246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2390798
• LogD (pH = 7.4): -0.22229277
• Log P: 3.1127825
• Molar Refractivity: 68.2508 cm^3
• Polarizability: 27.180761 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false