6-[methyl(phenyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 258683
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: c1(C(=O)O)cnc(N(c2ccccc2)C)cc1
• Canonical SMILES: CN(c1ccccc1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C13H12N2O2/c1-15(11-5-3-2-4-6-11)12-8-7-10(9-14-12)13(16)17/h2-9H,1H3,(H,16,17)
• InChIKey: KOTLJYPXQMUZTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[methyl(phenyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[methyl(phenyl)amino]pyridine-3-carboxylic acid
• Synonyms: 6-[methyl(phenyl)amino]pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09050843
• PubChem SID: 164314593
• PubChem CID: 16778360

CALCULATED PROPERTIES

• Acid pKa: 2.861788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9725598
• LogD (pH = 7.4): -0.5817707
• Log P: 2.0111687
• Molar Refractivity: 64.8537 cm^3
• Polarizability: 24.32655 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 3.205

Product Information

• Purity: 95%