4-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine

• ChemBase ID: 73423
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: N1=C(c2ccco2)CCNc2ccccc12
• Canonical SMILES: c1coc(c1)C1=Nc2ccccc2NCC1
• InChI: InChI=1S/C13H12N2O/c1-2-5-11-10(4-1)14-8-7-12(15-11)13-6-3-9-16-13/h1-6,9,14H,7-8H2
• InChIKey: VGNRCODKFDNTOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)-2,3-dihydro-1H-1,5-benzodiazepine
• IUPAC Traditional name: 2-(furan-2-yl)-4,5-dihydro-3H-1,5-benzodiazepine
• Synonyms: 2,3-Dihydro-4-(fur-2-yl)-1H-1,5-benzodiazepine

Database IDs

• CAS Number: 394655-12-0
• MDL Number: MFCD06245352
• PubChem SID: 162038343
• PubChem CID: 2771648

CALCULATED PROPERTIES

• Acid pKa: 10.763324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1640112
• LogD (pH = 7.4): 2.1640065
• Log P: 2.1640184
• Molar Refractivity: 65.9314 cm^3
• Polarizability: 23.422045 Å^3
• Polar Surface Area: 37.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant