7-phenyl-2,3,4,5-tetrahydro-1H-1,4-diazepin-5-one

• ChemBase ID: 61919
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: C1=C(NCCNC1=O)c1ccccc1
• Canonical SMILES: O=C1NCCNC(=C1)c1ccccc1
• InChI: InChI=1S/C11H12N2O/c14-11-8-10(12-6-7-13-11)9-4-2-1-3-5-9/h1-5,8,12H,6-7H2,(H,13,14)
• InChIKey: QTBKTEDAGWNUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-phenyl-2,3,4,5-tetrahydro-1H-1,4-diazepin-5-one
• IUPAC Traditional name: 7-phenyl-1,2,3,4-tetrahydro-1,4-diazepin-5-one
• Synonyms: 7-Phenyl-2,3,4,5-tetrahydro-1H-1,4-diazepin-5-one

Database IDs

• CAS Number: 57552-95-1
• MDL Number: MFCD08695256
• PubChem SID: 162027658
• PubChem CID: 12834620

CALCULATED PROPERTIES

• Acid pKa: 14.549146
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.41530854
• LogD (pH = 7.4): 0.42304775
• Log P: 0.42314735
• Molar Refractivity: 56.1342 cm^3
• Polarizability: 20.977903 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204 °C; 202-204°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%