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

• ChemBase ID: 60962
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N1(C(=O)C(NC(=O)c2c1cccc2)C)C
• Canonical SMILES: O=C1C(C)NC(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C11H12N2O2/c1-7-11(15)13(2)9-6-4-3-5-8(9)10(14)12-7/h3-7H,1-2H3,(H,12,14)
• InChIKey: RYVWSUJRUVTCBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5973-23-9
• MDL Number: MFCD11058147
• PubChem SID: 162026703
• PubChem CID: 5324225

CALCULATED PROPERTIES

• Acid pKa: 14.466997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41943184
• LogD (pH = 7.4): 0.41943184
• Log P: 0.41943187
• Molar Refractivity: 55.9468 cm^3
• Polarizability: 21.010733 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 0.744

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%