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

• ChemBase ID: 312143
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: C(=O)(c1ccc(cc1)CNCc1occc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)CNCc1ccco1
• InChI: InChI=1S/C13H13NO3/c15-13(16)11-5-3-10(4-6-11)8-14-9-12-2-1-7-17-12/h1-7,14H,8-9H2,(H,15,16)
• InChIKey: PNWVLGNZUWAWMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 881452-94-4
• MDL Number: MFCD08068143

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48661548
• LogD (pH = 7.4): -0.5949008
• Log P: -0.48523372
• Molar Refractivity: 63.5657 cm^3
• Polarizability: 24.31805 Å^3
• Polar Surface Area: 62.47 Å^2