2-chloro-5-methoxypyridine-4-carboxylic acid

• ChemBase ID: 814957
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: OC(=O)c1cc(ncc1OC)Cl
• Canonical SMILES: COc1cnc(cc1C(=O)O)Cl
• InChI: InChI=1S/C7H6ClNO3/c1-12-5-3-9-6(8)2-4(5)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: LRGQPUJQMORYNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methoxypyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-5-methoxypyridine-4-carboxylic acid
• Synonyms: 2-chloro-5-methoxyisonicotinic acid

Database IDs

• CAS Number: 1060801-70-8

CALCULATED PROPERTIES

• Acid pKa: 4.2878637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15620671
• LogD (pH = 7.4): -1.8920909
• Log P: 1.0797069
• Molar Refractivity: 43.4866 cm^3
• Polarizability: 16.365807 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%