6-chloro-4-methoxypyridine-3-carboxylic acid

• ChemBase ID: 45113
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: c1(c(cc(nc1)Cl)OC)C(=O)O
• Canonical SMILES: COc1cc(Cl)ncc1C(=O)O
• InChI: InChI=1S/C7H6ClNO3/c1-12-5-2-6(8)9-3-4(5)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: DFXUFJAAXAJWSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-4-methoxypyridine-3-carboxylic acid
• Synonyms: 6-Chloro-4-methoxy-3-pyridinecarboxylic Acid; 6-Chloro-4-methoxy Nicotinic Acid; 6-Chloro-4-methoxynicotinic acid

Database IDs

• CAS Number: 716362-10-6
• MDL Number: MFCD10000638
• PubChem SID: 162049876
• PubChem CID: 45480411

CALCULATED PROPERTIES

• Acid pKa: 4.447529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.009251126
• LogD (pH = 7.4): -1.772046
• Log P: 1.0797069
• Molar Refractivity: 43.4866 cm^3
• Polarizability: 16.37306 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%

DETAILS

Toronto Research Chemicals - C368730

Used for preparation of benzimidazolylazabicyclooctylethylpiperidines as Ccr5 antagonists for the treatment of HIV infection.