5-chloro-2-methylpyridine-3-carboxylic acid

• ChemBase ID: 288164
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: O=C(c1cc(Cl)cnc1C)O
• Canonical SMILES: Clc1cnc(c(c1)C(=O)O)C
• InChI: InChI=1S/C7H6ClNO2/c1-4-6(7(10)11)2-5(8)3-9-4/h2-3H,1H3,(H,10,11)
• InChIKey: DXQDHJSBBMMJOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-methylpyridine-3-carboxylic acid
• Synonyms: 5-Chloro-2-methyl-3-pyridinecarboxylic acid; 3-Pyridinecarboxylic acid, 5-chloro-2-methyl-

Database IDs

• CAS Number: 1092286-30-0
• MDL Number: MFCD11557228
• PubChem SID: 180673695
• PubChem CID: 33778387

CALCULATED PROPERTIES

• Acid pKa: 3.669688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8215778
• LogD (pH = 7.4): -2.2194536
• Log P: 0.8663349
• Molar Refractivity: 40.5536 cm^3
• Polarizability: 15.503635 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; min 98%