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

• ChemBase ID: 61398
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1C(=O)CC(Nc2c1cccc2)C
• Canonical SMILES: CC1CC(=O)Nc2c(N1)cccc2
• InChI: InChI=1S/C10H12N2O/c1-7-6-10(13)12-9-5-3-2-4-8(9)11-7/h2-5,7,11H,6H2,1H3,(H,12,13)
• InChIKey: BBPWQLMHOSRDMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3967-01-9
• MDL Number: MFCD00024148
• PubChem SID: 162027139
• PubChem CID: 19868

CALCULATED PROPERTIES

• Acid pKa: 13.860865
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0224152
• LogD (pH = 7.4): 1.0384427
• Log P: 1.0386511
• Molar Refractivity: 53.6739 cm^3
• Polarizability: 19.300085 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-184°C; 182 - 184°C
• Partition Coefficient: 0.914
• Hydrophobicity(logP): 1.095

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%