4,6-dimethylpyridine-2-carboxylic acid

• ChemBase ID: 287728
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: O=C(O)c1nc(C)cc(C)c1
• Canonical SMILES: Cc1cc(C)nc(c1)C(=O)O
• InChI: InChI=1S/C8H9NO2/c1-5-3-6(2)9-7(4-5)8(10)11/h3-4H,1-2H3,(H,10,11)
• InChIKey: DYOKWPWMTZHTPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethylpyridine-2-carboxylic acid
• IUPAC Traditional name: 4,6-dimethylpyridine-2-carboxylic acid
• Synonyms: 4,6-Dimethylpicolinic acid; 4,6-DIMETHYLPYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 18088-10-3
• MDL Number: MFCD04113826
• PubChem SID: 180673259
• PubChem CID: 693295

CALCULATED PROPERTIES

• Acid pKa: 1.0160629
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6931112
• LogD (pH = 7.4): -1.0954766
• Log P: -0.68399906
• Molar Refractivity: 40.418 cm^3
• Polarizability: 15.310166 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%