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

• ChemBase ID: 58889
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: c1(c(cc(nc1)OC)Cl)C(=O)O
• Canonical SMILES: COc1ncc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C7H6ClNO3/c1-12-6-2-5(8)4(3-9-6)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: FQOJVFQTZCHKRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060806-60-1
• MDL Number: MFCD13188727
• PubChem SID: 162063652
• PubChem CID: 54758840

CALCULATED PROPERTIES

• Acid pKa: 3.6533563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3911631
• LogD (pH = 7.4): -1.870177
• Log P: 1.4539872
• Molar Refractivity: 42.7388 cm^3
• Polarizability: 16.336712 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224 °C; 222-224°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%; 98%