4-[5-(aminomethyl)furan-2-yl]benzamide

• ChemBase ID: 279856
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(oc(cc1)CN)c1ccc(C(=O)N)cc1
• Canonical SMILES: NCc1ccc(o1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C12H12N2O2/c13-7-10-5-6-11(16-10)8-1-3-9(4-2-8)12(14)15/h1-6H,7,13H2,(H2,14,15)
• InChIKey: KIHRQQQXAVKBPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(aminomethyl)furan-2-yl]benzamide
• IUPAC Traditional name: 4-[5-(aminomethyl)furan-2-yl]benzamide
• Synonyms: 4-[5-(aminomethyl)-2-furyl]benzamide

Database IDs

• MDL Number: MFCD08444986
• PubChem SID: 164335766
• PubChem CID: 16228411

CALCULATED PROPERTIES

• Acid pKa: 14.139902
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8660141
• LogD (pH = 7.4): -0.17564487
• Log P: 0.5771277
• Molar Refractivity: 61.0144 cm^3
• Polarizability: 24.343786 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.881

Product Information

• Purity: 95%