6-(2,5-dimethylphenyl)pyridine-2-carboxylic acid

• ChemBase ID: 811528
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: OC(=O)c1cccc(n1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1cccc(n1)C(=O)O)C
• InChI: InChI=1S/C14H13NO2/c1-9-6-7-10(2)11(8-9)12-4-3-5-13(15-12)14(16)17/h3-8H,1-2H3,(H,16,17)
• InChIKey: RSJVFKOTQJBYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dimethylphenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(2,5-dimethylphenyl)pyridine-2-carboxylic acid
• Synonyms: 6-(2,5-DIMETHYLPHENYL)PICOLINIC ACID

Database IDs

• CAS Number: 887982-95-8

CALCULATED PROPERTIES

• Acid pKa: 0.9308859
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9650018
• LogD (pH = 7.4): 0.53701544
• Log P: 2.8156333
• Molar Refractivity: 65.6319 cm^3
• Polarizability: 26.255362 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%