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

• ChemBase ID: 245598
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: C1(=O)NC(=O)CNc2c1cccc2
• Canonical SMILES: O=C1CNc2c(C(=O)N1)cccc2
• InChI: InChI=1S/C9H8N2O2/c12-8-5-10-7-4-2-1-3-6(7)9(13)11-8/h1-4,10H,5H2,(H,11,12,13)
• InChIKey: MPKOCPLCVPHANZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-3,5-dione
• IUPAC Traditional name: 2,4-dihydro-1H-1,4-benzodiazepine-3,5-dione
• Synonyms: 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-3,5-dione

Database IDs

• MDL Number: MFCD20662763
• PubChem SID: 164301508
• PubChem CID: 19024281

CALCULATED PROPERTIES

• Acid pKa: 7.6956472
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61421704
• LogD (pH = 7.4): 0.44166562
• Log P: 0.63660157
• Molar Refractivity: 48.337 cm^3
• Polarizability: 17.361118 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 0.442

Product Information

• Purity: 95%