7-phenyl-1,4-diazepan-5-one

• ChemBase ID: 61918
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C1C(=O)NCCNC1c1ccccc1
• Canonical SMILES: O=C1NCCNC(C1)c1ccccc1
• InChI: InChI=1S/C11H14N2O/c14-11-8-10(12-6-7-13-11)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)
• InChIKey: UATUVKKDKVFGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-phenyl-1,4-diazepan-5-one
• IUPAC Traditional name: 7-phenyl-1,4-diazepan-5-one
• Synonyms: 7-Phenyl-1,4-diazepan-5-one; 7-Phenylhomopiperazin-5-one; 7-Phenyl-1,4-diazepan-5-one

Database IDs

• CAS Number: 89044-79-1
• MDL Number: MFCD12197004
• PubChem SID: 162027657
• PubChem CID: 13048235

CALCULATED PROPERTIES

• Acid pKa: 14.704791
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5077434
• LogD (pH = 7.4): 0.14863843
• Log P: 0.55156624
• Molar Refractivity: 54.5101 cm^3
• Polarizability: 21.539072 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C; 104 - 106 °C; 104-106°C; 104-106°C
• Hydrophobicity(logP): 0.583

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: >95%; 95%; 97%