1,4-diazepan-5-one hydrochloride

• ChemBase ID: 80474
• Molecular Formular: C5H11ClN2O
• Molecular Mass: 150.60664
• Monoisotopic Mass: 150.05599066
• SMILES: N1C(=O)CCNCC1.Cl
• Canonical SMILES: O=C1NCCNCC1.Cl
• InChI: InChI=1S/C5H10N2O.ClH/c8-5-1-2-6-3-4-7-5;/h6H,1-4H2,(H,7,8);1H
• InChIKey: WOSZTROLFNNEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diazepan-5-one hydrochloride
• IUPAC Traditional name: 1,4-diazepan-5-one hydrochloride
• Synonyms: Homopiperazin-5-one hydrochloride; 1,4-Diazepan-5-one hydrochloride

Database IDs

• CAS Number: 208245-76-5
• MDL Number: MFCD09864983
• PubChem SID: 162067594
• PubChem CID: 23090369

CALCULATED PROPERTIES

• Acid pKa: 14.785261
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.782306
• LogD (pH = 7.4): -2.0498073
• Log P: -1.2326739
• Molar Refractivity: 30.2273 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): -0.975

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%