2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoic acid

• ChemBase ID: 31079
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: c1(c(c(NCc2cnccc2)ccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C14H14N2O2/c1-10-12(14(17)18)5-2-6-13(10)16-9-11-4-3-7-15-8-11/h2-8,16H,9H2,1H3,(H,17,18)
• InChIKey: NGXRKJYCGOTLFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoic acid
• IUPAC Traditional name: 2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoic acid
• Synonyms: 2-methyl-3-[(3-pyridinylmethyl)amino]benzoic acid; 2-Methyl-3-[(pyridin-3-ylmethyl)-amino]-benzoic acid

Database IDs

• CAS Number: 878714-39-7
• MDL Number: MFCD07395217
• PubChem SID: 160994386
• PubChem CID: 6492091

CALCULATED PROPERTIES

• Acid pKa: 4.444241
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1732088
• LogD (pH = 7.4): -0.52845764
• Log P: 1.4383826
• Molar Refractivity: 71.0049 cm^3
• Polarizability: 26.08954 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false