6-chloro-4-methoxypyridine-2-carboxylic acid

• ChemBase ID: 812713
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: n1c(cc(cc1Cl)OC)C(=O)O
• Canonical SMILES: COc1cc(Cl)nc(c1)C(=O)O
• InChI: InChI=1S/C7H6ClNO3/c1-12-4-2-5(7(10)11)9-6(8)3-4/h2-3H,1H3,(H,10,11)
• InChIKey: OIBUWIYWLUXEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methoxypyridine-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-4-methoxypyridine-2-carboxylic acid
• Synonyms: 2-PYRIDINECARBOXYLIC ACID, 6-CHLORO-4-METHOXY-

Database IDs

• CAS Number: 88912-21-4

CALCULATED PROPERTIES

• Acid pKa: 3.634221
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5323873
• LogD (pH = 7.4): -1.911293
• Log P: 1.4655572
• Molar Refractivity: 43.1146 cm^3
• Polarizability: 16.374279 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%