2-[benzyl(methyl)amino]pyridine-4-carboxylic acid

• ChemBase ID: 48470
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: c1(N(Cc2ccccc2)C)cc(C(=O)O)ccn1
• Canonical SMILES: CN(c1nccc(c1)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C14H14N2O2/c1-16(10-11-5-3-2-4-6-11)13-9-12(14(17)18)7-8-15-13/h2-9H,10H2,1H3,(H,17,18)
• InChIKey: VRSQKAXGYDIOFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(methyl)amino]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[benzyl(methyl)amino]pyridine-4-carboxylic acid
• Synonyms: 2-[Benzyl(methyl)amino]isonicotinic acid

Database IDs

• CAS Number: 77314-89-7
• MDL Number: MFCD11523576
• PubChem SID: 162053233
• PubChem CID: 22643341

CALCULATED PROPERTIES

• Acid pKa: 0.89222413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1419601
• LogD (pH = 7.4): 0.7449569
• Log P: 1.150429
• Molar Refractivity: 70.512 cm^3
• Polarizability: 26.168213 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false