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

• ChemBase ID: 246313
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c12C(=O)NCCNc1cccc2C
• Canonical SMILES: O=C1NCCNc2c1c(C)ccc2
• InChI: InChI=1S/C10H12N2O/c1-7-3-2-4-8-9(7)10(13)12-6-5-11-8/h2-4,11H,5-6H2,1H3,(H,12,13)
• InChIKey: OXZMYDYIOJQKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one
• IUPAC Traditional name: 6-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
• Synonyms: 6-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one

Database IDs

• MDL Number: MFCD23144278
• PubChem SID: 164302223
• PubChem CID: 71757950

CALCULATED PROPERTIES

• Acid pKa: 15.680011
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.511364
• LogD (pH = 7.4): 1.5122257
• Log P: 1.5122367
• Molar Refractivity: 53.2991 cm^3
• Polarizability: 19.019543 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 1.147

Product Information

• Purity: 95%