2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 44851
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1ccc2c(c1)NC(=O)CNC2=O
• Canonical SMILES: O=C1CNC(=O)c2c(N1)cccc2
• InChI: InChI=1S/C9H8N2O2/c12-8-5-10-9(13)6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,13)(H,11,12)
• InChIKey: AZHGGDCFQPMANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: 3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
• Synonyms: 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione; 3,4-Dihydro-1H-benzo[e][1,4]diazepine-2,5-dione; 3,4-Dihydro-1H-1,4-benzodiazepine-2,5-dione

Database IDs

• CAS Number: 5118-94-5
• MDL Number: MFCD00111349
• PubChem SID: 162049614
• PubChem CID: 600572

CALCULATED PROPERTIES

• Acid pKa: 12.136614
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.63660145
• LogD (pH = 7.4): 0.636594
• Log P: 0.63660157
• Molar Refractivity: 48.337 cm^3
• Polarizability: 17.346539 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 324 - 326°C
• Hydrophobicity(logP): 0.194

Safety Information

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

Product Information

• Purity: 95%