4,6-dimethylpyridine-3-carboxylic acid

• ChemBase ID: 89257
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: n1cc(c(cc1C)C)C(=O)O
• Canonical SMILES: Cc1cc(C)ncc1C(=O)O
• InChI: InChI=1S/C8H9NO2/c1-5-3-6(2)9-4-7(5)8(10)11/h3-4H,1-2H3,(H,10,11)
• InChIKey: DNXREYUMWKSTJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethylpyridine-3-carboxylic acid
• IUPAC Traditional name: 4,6-dimethylpyridine-3-carboxylic acid
• Synonyms: 4,6-Dimethylpyridine-3-carboxylic acid; 4,6-Dimethylnicotinic acid; 4,6-Dimethyl-nicotinic acid

Database IDs

• CAS Number: 22047-86-5
• MDL Number: MFCD00234424
• PubChem SID: 162076139
• PubChem CID: 817290

CALCULATED PROPERTIES

• Acid pKa: 2.0682774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6370174
• LogD (pH = 7.4): -1.4394764
• Log P: -0.60166234
• Molar Refractivity: 40.79 cm^3
• Polarizability: 15.305031 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.942

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%