2-methyl-5-phenylpyridine-3-carboxylic acid

• ChemBase ID: 814263
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: OC(=O)c1cc(cnc1C)c1ccccc1
• Canonical SMILES: OC(=O)c1cc(cnc1C)c1ccccc1
• InChI: InChI=1S/C13H11NO2/c1-9-12(13(15)16)7-11(8-14-9)10-5-3-2-4-6-10/h2-8H,1H3,(H,15,16)
• InChIKey: ISSHEYKCVSYNEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-phenylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-phenylpyridine-3-carboxylic acid
• Synonyms: 2-methyl-5-phenylnicotinic acid

Database IDs

• CAS Number: 6041-97-0

CALCULATED PROPERTIES

• Acid pKa: 1.8858329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39030057
• LogD (pH = 7.4): -0.9793234
• Log P: 0.68136495
• Molar Refractivity: 60.885 cm^3
• Polarizability: 24.48239 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%