4-{[(pyridin-2-ylmethyl)amino]methyl}benzoic acid

• ChemBase ID: 312141
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: C(=O)(c1ccc(cc1)CNCc1ncccc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)CNCc1ccccn1
• InChI: InChI=1S/C14H14N2O2/c17-14(18)12-6-4-11(5-7-12)9-15-10-13-3-1-2-8-16-13/h1-8,15H,9-10H2,(H,17,18)
• InChIKey: DWADGKIOACDCEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(pyridin-2-ylmethyl)amino]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(pyridin-2-ylmethyl)amino]methyl}benzoic acid
• Synonyms: 4-{[(2-pyridinylmethyl)amino]methyl}benzoic acid hydrochloride

Database IDs

• CAS Number: 881441-03-8
• MDL Number: MFCD08068132

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6845075
• LogD (pH = 7.4): -0.7825528
• Log P: -0.68276024
• Molar Refractivity: 68.4957 cm^3
• Polarizability: 26.547771 Å^3
• Polar Surface Area: 62.22 Å^2