4,5-dimethylpyridine-2-carboxylic acid

• ChemBase ID: 802782
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: n1c(cc(c(c1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1ncc(c(c1)C)C
• InChI: InChI=1S/C8H9NO2/c1-5-3-7(8(10)11)9-4-6(5)2/h3-4H,1-2H3,(H,10,11)
• InChIKey: BWRKTZNPOWQFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethylpyridine-2-carboxylic acid
• IUPAC Traditional name: 4,5-dimethylpyridine-2-carboxylic acid
• Synonyms: 4,5-DIMETHYLPYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 802256-42-4

CALCULATED PROPERTIES

• Acid pKa: 1.1509644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14092928
• LogD (pH = 7.4): -0.5674518
• Log P: 0.16540365
• Molar Refractivity: 40.8677 cm^3
• Polarizability: 15.309903 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%