6-chloro-2,4-dimethylpyridine-3-carboxylic acid

• ChemBase ID: 309737
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: c1(c(nc(cc1C)Cl)C)C(=O)O
• Canonical SMILES: Clc1cc(C)c(c(n1)C)C(=O)O
• InChI: InChI=1S/C8H8ClNO2/c1-4-3-6(9)10-5(2)7(4)8(11)12/h3H,1-2H3,(H,11,12)
• InChIKey: RBEYJNUECZLISX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,4-dimethylpyridine-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-2,4-dimethylpyridine-3-carboxylic acid
• Synonyms: 6-chloro-2,4-dimethylnicotinic acid

Database IDs

• CAS Number: 630082-81-4
• MDL Number: MFCD06255138

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2352705
• LogD (pH = 7.4): -1.5283798
• Log P: 1.72697
• Molar Refractivity: 46.6561 cm^3
• Polarizability: 17.302246 Å^3
• Polar Surface Area: 50.19 Å^2