2-[(furan-2-ylmethyl)amino]benzoic acid

• ChemBase ID: 231127
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(C(=O)O)c(NCc2occc2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1NCc1ccco1
• InChI: InChI=1S/C12H11NO3/c14-12(15)10-5-1-2-6-11(10)13-8-9-4-3-7-16-9/h1-7,13H,8H2,(H,14,15)
• InChIKey: CKOPWCOBXHDAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)amino]benzoic acid
• Synonyms: 2-[(Furan-2-ylmethyl)-amino]-benzoic acid

Database IDs

• MDL Number: MFCD01025564
• PubChem SID: 164287037
• PubChem CID: 332769

CALCULATED PROPERTIES

• Acid pKa: 4.6189456
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5974311
• LogD (pH = 7.4): -0.17820475
• Log P: 2.5383265
• Molar Refractivity: 60.5115 cm^3
• Polarizability: 22.11003 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.984

Product Information

• Purity: 95%