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

• ChemBase ID: 246452
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: C1(=O)c2c(NCC(N1)C)cccc2
• Canonical SMILES: CC1CNc2c(C(=O)N1)cccc2
• InChI: InChI=1S/C10H12N2O/c1-7-6-11-9-5-3-2-4-8(9)10(13)12-7/h2-5,7,11H,6H2,1H3,(H,12,13)
• InChIKey: XOMCUECONFZUOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one
• IUPAC Traditional name: 3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
• Synonyms: 3-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one

Database IDs

• MDL Number: MFCD20672180
• PubChem SID: 164302362
• PubChem CID: 4521229

CALCULATED PROPERTIES

• Acid pKa: 15.442403
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4146935
• LogD (pH = 7.4): 1.4153816
• Log P: 1.4153904
• Molar Refractivity: 52.6767 cm^3
• Polarizability: 19.095076 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.167

Product Information

• Purity: 95%