6-chloro-5-methoxypyridine-3-carboxylic acid

• ChemBase ID: 90807
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: n1cc(cc(c1Cl)OC)C(=O)O
• Canonical SMILES: COc1cc(cnc1Cl)C(=O)O
• InChI: InChI=1S/C7H6ClNO3/c1-12-5-2-4(7(10)11)3-9-6(5)8/h2-3H,1H3,(H,10,11)
• InChIKey: WJPYILBWBQBKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-5-methoxypyridine-3-carboxylic acid
• Synonyms: 6-Chloro-5-methoxypyridine-3-carboxylic acid; 3-Carboxy-6-chloro-5-methoxypyridine; 6-Chloro-5-methoxynicotinic acid

Database IDs

• CAS Number: 915107-39-0
• MDL Number: MFCD12828186
• PubChem SID: 162077538
• PubChem CID: 46911842

CALCULATED PROPERTIES

• Acid pKa: 3.7090776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.71041584
• LogD (pH = 7.4): -2.2221222
• Log P: 1.0797069
• Molar Refractivity: 43.4866 cm^3
• Polarizability: 16.389683 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 98%