1-benzoyl-1,4-diazepane hydrochloride

• ChemBase ID: 254909
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: C(=O)(N1CCCNCC1)c1ccccc1.Cl
• Canonical SMILES: O=C(c1ccccc1)N1CCNCCC1.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c15-12(11-5-2-1-3-6-11)14-9-4-7-13-8-10-14;/h1-3,5-6,13H,4,7-10H2;1H
• InChIKey: YNDPTHSQNVXLHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-1,4-diazepane hydrochloride
• IUPAC Traditional name: 1-benzoyl-1,4-diazepane hydrochloride
• Synonyms: 1-benzoyl-1,4-diazepane hydrochloride

Database IDs

• MDL Number: MFCD09863847
• PubChem SID: 164310819
• PubChem CID: 43810516

CALCULATED PROPERTIES

• Log P: 0.7952696
• Molar Refractivity: 60.5506 cm^3
• Polarizability: 23.164951 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.083637
• LogD (pH = 7.4): -0.45075104

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.628

Product Information

• Purity: 95%