2-amino-N-(furan-2-ylmethyl)benzamide

• ChemBase ID: 12865
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1ccc(c(c1)C(=O)NCc1ccco1)N
• Canonical SMILES: O=C(c1ccccc1N)NCc1ccco1
• InChI: InChI=1S/C12H12N2O2/c13-11-6-2-1-5-10(11)12(15)14-8-9-4-3-7-16-9/h1-7H,8,13H2,(H,14,15)
• InChIKey: RUHBCAVHAVRLGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(furan-2-ylmethyl)benzamide
• IUPAC Traditional name: 2-amino-N-(furan-2-ylmethyl)benzamide
• Synonyms: 2-Amino-N-furan-2-ylmethyl-benzamide; 2-amino-N-(furan-2-ylmethyl)benzamide

Database IDs

• CAS Number: 117507-63-8
• MDL Number: MFCD02374151
• PubChem SID: 160976172
• PubChem CID: 841269

CALCULATED PROPERTIES

• Acid pKa: 15.162685
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6527985
• LogD (pH = 7.4): 1.6533489
• Log P: 1.653356
• Molar Refractivity: 61.737 cm^3
• Polarizability: 22.605886 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 78°C
• Hydrophobicity(logP): 1.698

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%