6-(2,5-dimethylphenyl)pyridine-3-carboxylic acid

• ChemBase ID: 811667
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: OC(=O)c1ccc(nc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1ccc(cn1)C(=O)O)C
• InChI: InChI=1S/C14H13NO2/c1-9-3-4-10(2)12(7-9)13-6-5-11(8-15-13)14(16)17/h3-8H,1-2H3,(H,16,17)
• InChIKey: AZNCKOQGISVNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dimethylphenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(2,5-dimethylphenyl)pyridine-3-carboxylic acid
• Synonyms: 6-(2,5-DIMETHYLPHENYL)NICOTINIC ACID

Database IDs

• CAS Number: 887976-52-5

CALCULATED PROPERTIES

• Acid pKa: 3.8557253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7127525
• LogD (pH = 7.4): 0.18503818
• Log P: 3.228128
• Molar Refractivity: 66.0039 cm^3
• Polarizability: 26.24969 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%