3-chloro-6-methoxypyridine-2-carboxylic acid

• ChemBase ID: 88341
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: n1c(c(ccc1OC)Cl)C(=O)O
• Canonical SMILES: COc1ccc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C7H6ClNO3/c1-12-5-3-2-4(8)6(9-5)7(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: WFMJTDBJJUEDDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-methoxypyridine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-methoxypyridine-2-carboxylic acid
• Synonyms: 2-Carboxy-3-chloro-6-methoxypyridine; 3-Chloro-6-methoxypicolinic acid; 3-Chloro-6-methoxypyridine-2-carboxylic acid; 3-chloro-6-methoxypicolinic acid

Database IDs

• CAS Number: 856836-44-7
• PubChem SID: 162075312
• PubChem CID: 51341988

CALCULATED PROPERTIES

• Acid pKa: 3.1917627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4585356
• LogD (pH = 7.4): -1.6094633
• Log P: 1.8398376
• Molar Refractivity: 42.3668 cm^3
• Polarizability: 16.344221 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 98%