1,4-diazepan-5-one

• ChemBase ID: 10220
• Molecular Formular: C5H10N2O
• Molecular Mass: 114.1457
• Monoisotopic Mass: 114.07931295
• SMILES: N1CCNC(=O)CC1
• Canonical SMILES: O=C1NCCNCC1
• InChI: InChI=1S/C5H10N2O/c8-5-1-2-6-3-4-7-5/h6H,1-4H2,(H,7,8)
• InChIKey: QPPLBCQXWDBQFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diazepan-5-one
• IUPAC Traditional name: 1,4-diazepan-5-one
• Synonyms: 1,4-Diazepan-5-one; 2,3,6,7-Tetrahydro-1H-1,4-diazepin-5(4H)-one; Homopiperazin-5-one; [1,4]Diazepan-5-one; Homopiperazin-5-one; 1,4-Diazepan-5-one; 2,3,6,7-Tetrahydro-(1H)-1,4-diazepin-5-(4H)-one; 高哌嗪-5-酮

Database IDs

• CAS Number: 34376-54-0
• MDL Number: MFCD00766804
• PubChem SID: 160973527
• PubChem CID: 2737264

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: 65-68°C
• Hydrophobicity(logP): -0.975

Safety Information

• Storage Warning: HYGROSCOPIC; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%