5-chloro-2-methylpyridine-4-carboxylic acid

• ChemBase ID: 293159
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: O=C(O)c1c(Cl)cnc(C)c1
• Canonical SMILES: Cc1ncc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C7H6ClNO2/c1-4-2-5(7(10)11)6(8)3-9-4/h2-3H,1H3,(H,10,11)
• InChIKey: GARAUIFEOTVPAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methylpyridine-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-methylpyridine-4-carboxylic acid
• Synonyms: 5-Chloro-2-methylisonicotinic acid

Database IDs

• CAS Number: 1060810-03-8
• MDL Number: MFCD13189303
• PubChem SID: 180678690
• PubChem CID: 57346520

CALCULATED PROPERTIES

• Acid pKa: 3.5080662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.85671264
• LogD (pH = 7.4): -2.2309322
• Log P: 0.9989699
• Molar Refractivity: 40.5536 cm^3
• Polarizability: 15.52001 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%