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

• ChemBase ID: 114925
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: c1(c(c(cc(n1)C)C)C(=O)O)Cl
• Canonical SMILES: Cc1cc(C)c(c(n1)Cl)C(=O)O
• InChI: InChI=1S/C8H8ClNO2/c1-4-3-5(2)10-7(9)6(4)8(11)12/h3H,1-2H3,(H,11,12)
• InChIKey: CXNWZXGXVPYAST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66662-48-4
• MDL Number: MFCD02110082
• PubChem SID: 162101091
• PubChem CID: 591127

CALCULATED PROPERTIES

• Acid pKa: 3.4915886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14666888
• LogD (pH = 7.4): -1.504335
• Log P: 1.7203593
• Molar Refractivity: 46.6561 cm^3
• Polarizability: 17.31564 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Partition Coefficient: 1.938
• Hydrophobicity(logP): 1.653

Product Information

• Purity: 95%; 95+%