3-chloro-2-methoxypyridine-4-carboxylic acid

• ChemBase ID: 288172
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: O=C(O)c1ccnc(OC)c1Cl
• Canonical SMILES: COc1nccc(c1Cl)C(=O)O
• InChI: InChI=1S/C7H6ClNO3/c1-12-6-5(8)4(7(10)11)2-3-9-6/h2-3H,1H3,(H,10,11)
• InChIKey: GLKKQNFVOGCQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methoxypyridine-4-carboxylic acid
• IUPAC Traditional name: 3-chloro-2-methoxypyridine-4-carboxylic acid
• Synonyms: 3-Chloro-2-methoxyisonicotinic acid

Database IDs

• CAS Number: 1211584-06-3
• PubChem SID: 180673703
• PubChem CID: 57345875

CALCULATED PROPERTIES

• Acid pKa: 3.4589238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5772118
• LogD (pH = 7.4): -1.9332842
• Log P: 1.4539872
• Molar Refractivity: 42.7388 cm^3
• Polarizability: 16.363148 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%