1-benzyl-1,4-diazepan-5-one

• ChemBase ID: 12340
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C1N(CCNC(=O)C1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C12H16N2O/c15-12-6-8-14(9-7-13-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,13,15)
• InChIKey: DKNOPZCYIDBMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-benzyl-1,4-diazepan-5-one
• Synonyms: 1-Benzyl-1,4-diazepan-5-one; 1-Benzyl-5-oxo-1,4-diazepane

Database IDs

• CAS Number: 55186-89-5
• MDL Number: MFCD00225259
• PubChem SID: 160975647
• PubChem CID: 239726

CALCULATED PROPERTIES

• Acid pKa: 14.780732
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.072867
• LogD (pH = 7.4): -0.33980757
• Log P: 0.8748471
• Molar Refractivity: 60.1346 cm^3
• Polarizability: 23.383375 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%