2,6-dimethylpyridine-4-carboxylic acid

• ChemBase ID: 89811
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: n1c(cc(cc1C)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C8H9NO2/c1-5-3-7(8(10)11)4-6(2)9-5/h3-4H,1-2H3,(H,10,11)
• InChIKey: JRJLLMLYUFAZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylpyridine-4-carboxylic acid
• IUPAC Traditional name: 2,6-dimethylpyridine-4-carboxylic acid
• Synonyms: 2,6-Dimethylpyridine-4-carboxylic acid; 4-Carboxy-2,6-dimethylpyridine; 2,6-Dimethylisonicotinic acid; 2,6-Dimethyl-isonicotinic acid

Database IDs

• CAS Number: 54221-93-1
• MDL Number: MFCD03731176
• PubChem SID: 162076667
• PubChem CID: 4531896

CALCULATED PROPERTIES

• Acid pKa: 0.18614031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4649459
• LogD (pH = 7.4): -1.7981539
• Log P: -1.458344
• Molar Refractivity: 40.3403 cm^3
• Polarizability: 15.306278 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276-291°C
• Partition Coefficient: 0.943

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95+%; 98%