3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

• ChemBase ID: 13407
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c1ccc2c(c1)NC(=O)C(CN2)C
• Canonical SMILES: CC1CNc2c(NC1=O)cccc2
• InChI: InChI=1S/C10H12N2O/c1-7-6-11-8-4-2-3-5-9(8)12-10(7)13/h2-5,7,11H,6H2,1H3,(H,12,13)
• InChIKey: NSAVOLZYPAFSLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
• IUPAC Traditional name: 3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
• Synonyms: 2,3-Dihydro-3-methyl-1,5-benzodiazepin-4(5H)-one; 3-Methyl-1,3,4,5-tetrahydro-benzo[b][1,4]diazepin-2-one; 3-Methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one; 3-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

Database IDs

• CAS Number: 54028-76-1
• MDL Number: MFCD00168266
• PubChem SID: 160976714
• PubChem CID: 3152392

CALCULATED PROPERTIES

• Acid pKa: 13.7415695
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1455014
• LogD (pH = 7.4): 1.1648103
• Log P: 1.1650623
• Molar Refractivity: 53.8296 cm^3
• Polarizability: 19.300186 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Partition Coefficient: 0.822
• Hydrophobicity(logP): 1.095

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%