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

• ChemBase ID: 60959
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: C1(=O)NC(C(=O)Nc2c1cccc2)C
• Canonical SMILES: O=C1Nc2ccccc2C(=O)NC1C
• InChI: InChI=1S/C10H10N2O2/c1-6-9(13)12-8-5-3-2-4-7(8)10(14)11-6/h2-6H,1H3,(H,11,14)(H,12,13)
• InChIKey: LJONQULKOKMKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 104873-98-5
• MDL Number: MFCD02942360
• PubChem SID: 162026700
• PubChem CID: 4227170

CALCULATED PROPERTIES

• Acid pKa: 12.040789
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2053657
• LogD (pH = 7.4): 1.2053564
• Log P: 1.2053658
• Molar Refractivity: 52.8309 cm^3
• Polarizability: 19.177773 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 337 - 339°C
• Hydrophobicity(logP): 0.713

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%