6-chloro-2-methoxypyridine-3-carboxylic acid

• ChemBase ID: 58890
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: c1(c(nc(cc1)Cl)OC)C(=O)O
• Canonical SMILES: COc1nc(Cl)ccc1C(=O)O
• InChI: InChI=1S/C7H6ClNO3/c1-12-6-4(7(10)11)2-3-5(8)9-6/h2-3H,1H3,(H,10,11)
• InChIKey: BWEDPOXJDWAJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-methoxypyridine-3-carboxylic acid
• Synonyms: 6-Chloro-2-methoxypyridine-3-carboxylic acid; 6-chloro-2-methoxynicotinic acid

Database IDs

• CAS Number: 65515-33-5
• MDL Number: MFCD11847277
• PubChem SID: 162063653
• PubChem CID: 20328805

CALCULATED PROPERTIES

• Acid pKa: 4.44656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58537555
• LogD (pH = 7.4): -1.1775163
• Log P: 1.6741644
• Molar Refractivity: 43.8001 cm^3
• Polarizability: 16.378218 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C; 170-172°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95+%; 98%