3,5-dimethylpyridine-4-carboxylic acid

• ChemBase ID: 90474
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: n1cc(c(c(c1)C)C(=O)O)C
• Canonical SMILES: OC(=O)c1c(C)cncc1C
• InChI: InChI=1S/C8H9NO2/c1-5-3-9-4-6(2)7(5)8(10)11/h3-4H,1-2H3,(H,10,11)
• InChIKey: BFPAYNUFGZDADB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylpyridine-4-carboxylic acid
• IUPAC Traditional name: 3,5-dimethylpyridine-4-carboxylic acid
• Synonyms: 3,5-Dimethylpyridine-4-carboxylic acid; 4-Carboxy-3,5-dimethylpyridine; 3,5-Dimethylisonicotinic acid; 3,5-dimethylpyridine-4-carboxylic acid

Database IDs

• CAS Number: 544703-96-0
• MDL Number: MFCD10000609
• PubChem SID: 162077279
• PubChem CID: 44558093

CALCULATED PROPERTIES

• Acid pKa: 2.5146904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.65212035
• LogD (pH = 7.4): -1.9594485
• Log P: 0.5771356
• Molar Refractivity: 41.2397 cm^3
• Polarizability: 15.3079195 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.197

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%