2,4-dimethylpyridine-3-carboxylic acid

• ChemBase ID: 813308
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: n1c(c(c(cc1)C)C(=O)O)C
• Canonical SMILES: OC(=O)c1c(C)ccnc1C
• InChI: InChI=1S/C8H9NO2/c1-5-3-4-9-6(2)7(5)8(10)11/h3-4H,1-2H3,(H,10,11)
• InChIKey: XSZKVKMGSAAAJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2,4-dimethylpyridine-3-carboxylic acid
• Synonyms: 2,4-DIMETHYL-3-PYRIDINECARBOXYLIC ACID

Database IDs

• CAS Number: 55314-30-2

CALCULATED PROPERTIES

• Acid pKa: 1.9766446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6400014
• LogD (pH = 7.4): -1.3710076
• Log P: -0.61148125
• Molar Refractivity: 40.79 cm^3
• Polarizability: 15.3058195 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%