5-chloro-6-methoxypyridine-2-carboxylic acid

• ChemBase ID: 288173
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: O=C(O)c1nc(OC)c(Cl)cc1
• Canonical SMILES: COc1nc(ccc1Cl)C(=O)O
• InChI: InChI=1S/C7H6ClNO3/c1-12-6-4(8)2-3-5(9-6)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: UPTNUQSNINVJKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-methoxypyridine-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-methoxypyridine-2-carboxylic acid
• Synonyms: 5-Chloro-6-methoxypicolinic acid

Database IDs

• CAS Number: 1214373-91-7
• PubChem SID: 180673704
• PubChem CID: 53485625

CALCULATED PROPERTIES

• Acid pKa: 3.5984523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.060592093
• LogD (pH = 7.4): -1.505014
• Log P: 1.8398376
• Molar Refractivity: 42.3668 cm^3
• Polarizability: 16.353794 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%