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

• ChemBase ID: 60960
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: C1(=O)c2c(NC(=O)CN1C)cccc2
• Canonical SMILES: O=C1Nc2ccccc2C(=O)N(C1)C
• InChI: InChI=1S/C10H10N2O2/c1-12-6-9(13)11-8-5-3-2-4-7(8)10(12)14/h2-5H,6H2,1H3,(H,11,13)
• InChIKey: ZVHUQIMPAVOVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3415-35-8
• MDL Number: MFCD00835345
• PubChem SID: 162026701
• PubChem CID: 3725575

CALCULATED PROPERTIES

• Acid pKa: 12.125691
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.86027753
• LogD (pH = 7.4): 0.86026984
• Log P: 0.86027765
• Molar Refractivity: 53.2337 cm^3
• Polarizability: 19.177626 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 0.558

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds