3,5-dimethylpyridine-2-carboxylic acid

• ChemBase ID: 90586
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: n1cc(cc(c1C(=O)O)C)C
• Canonical SMILES: Cc1cnc(c(c1)C)C(=O)O
• InChI: InChI=1S/C8H9NO2/c1-5-3-6(2)7(8(10)11)9-4-5/h3-4H,1-2H3,(H,10,11)
• InChIKey: CRQQOEOERUUJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylpyridine-2-carboxylic acid
• IUPAC Traditional name: 3,5-dimethylpyridine-2-carboxylic acid
• Synonyms: 3,5-Dimethylpicolinic acid; 2-Carboxy-3,5-dimethylpyridine; 3,5-Dimethylpyridine-2-carboxylic acid

Database IDs

• CAS Number: 4733-68-0
• MDL Number: MFCD09839172
• PubChem SID: 162077381
• PubChem CID: 15426890

CALCULATED PROPERTIES

• Acid pKa: 1.0389975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12595738
• LogD (pH = 7.4): -0.78668433
• Log P: 0.17173758
• Molar Refractivity: 40.8677 cm^3
• Polarizability: 15.312416 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 1.697

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%; 98%