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

• ChemBase ID: 32150
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: c1c(cc(c(n1)OC)Cl)C(=O)O
• Canonical SMILES: COc1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C7H6ClNO3/c1-12-6-5(8)2-4(3-9-6)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: FUBFUAARMGZWPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 884494-85-3
• MDL Number: MFCD04972405
• PubChem SID: 160995457
• PubChem CID: 16785377

CALCULATED PROPERTIES

• Acid pKa: 3.7479002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29864568
• LogD (pH = 7.4): -1.8315954
• Log P: 1.4539872
• Molar Refractivity: 42.7388 cm^3
• Polarizability: 16.346603 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: 98%