2,6-dimethylpyridine-3-carboxylic acid

• ChemBase ID: 77908
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: n1c(c(ccc1C)C(=O)O)C
• Canonical SMILES: Cc1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C8H9NO2/c1-5-3-4-7(8(10)11)6(2)9-5/h3-4H,1-2H3,(H,10,11)
• InChIKey: LZKZDAMNFOVXBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2,6-dimethylpyridine-3-carboxylic acid
• Synonyms: 2,6-dimethylpyridine-3-carboxylic acid; 2,6-Dimethylpyridine-3-carboxylic acid; 3-Carboxy-2,6-dimethylpyridine; 2,6-Dimethylnicotinic acid

Database IDs

• CAS Number: 5860-71-9
• MDL Number: MFCD06738677
• PubChem SID: 162042751
• PubChem CID: 11715203

CALCULATED PROPERTIES

• Acid pKa: 2.0756102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4455138
• LogD (pH = 7.4): -2.2240193
• Log P: -1.408002
• Molar Refractivity: 40.3403 cm^3
• Polarizability: 15.306642 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C; 168-169°C
• Hydrophobicity(logP): 1.497

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 95%; 95+%; 98%