2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one hydrochloride

• ChemBase ID: 292927
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: Cl.O=C1CCNc2c(N1)cccc2
• Canonical SMILES: O=C1CCNc2c(N1)cccc2.Cl
• InChI: InChI=1S/C9H10N2O.ClH/c12-9-5-6-10-7-3-1-2-4-8(7)11-9;/h1-4,10H,5-6H2,(H,11,12);1H
• InChIKey: FWZDBXQOZATYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one hydrochloride
• IUPAC Traditional name: 1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one hydrochloride
• Synonyms: 4,5-Dihydro-1H-benzo[b][1,4]diazepin-2(3H)-one hydrochloride

Database IDs

• CAS Number: 36332-50-0
• PubChem SID: 180678458
• PubChem CID: 70700946

CALCULATED PROPERTIES

• Acid pKa: 13.882794
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.60373336
• LogD (pH = 7.4): 0.62184006
• Log P: 0.6220761
• Molar Refractivity: 49.2551 cm^3
• Polarizability: 17.459734 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%