3-benzyl-3-azabicyclo[3.1.0]hexane-2,4-dione

• ChemBase ID: 44660
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: N1(C(=O)C2C(C1=O)C2)Cc1ccccc1
• Canonical SMILES: O=C1C2CC2C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C12H11NO2/c14-11-9-6-10(9)12(15)13(11)7-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
• InChIKey: JEISWFNRNZRSHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• IUPAC Traditional name: 3-benzyl-3-azabicyclo[3.1.0]hexane-2,4-dione
• Synonyms: 3-Benzyl-3-azabicyclo[3.1.0]hexane-2,4-dione

Database IDs

• CAS Number: 73799-63-0
• MDL Number: MFCD00158669
• PubChem SID: 162049423
• PubChem CID: 2764586

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1323556
• LogD (pH = 7.4): 1.1323556
• Log P: 1.1323556
• Molar Refractivity: 54.5365 cm^3
• Polarizability: 21.201597 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 95 °C; 92-95°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%