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

• ChemBase ID: 60961
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: N1(c2c(C(=O)NCC1=O)cccc2)C
• Canonical SMILES: O=C1CNC(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C10H10N2O2/c1-12-8-5-3-2-4-7(8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)
• InChIKey: MUESRUHFMTYDIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1133-42-2
• MDL Number: MFCD07492626
• PubChem SID: 162026702
• PubChem CID: 3562387

CALCULATED PROPERTIES

• Acid pKa: 14.362235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1493324
• LogD (pH = 7.4): -0.1493324
• Log P: -0.14933236
• Molar Refractivity: 51.4529 cm^3
• Polarizability: 19.17717 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 0.225

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%