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

• ChemBase ID: 279107
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(C(=O)CC(Nc2c1cccc2)C)C
• Canonical SMILES: CC1CC(=O)N(c2c(N1)cccc2)C
• InChI: InChI=1S/C11H14N2O/c1-8-7-11(14)13(2)10-6-4-3-5-9(10)12-8/h3-6,8,12H,7H2,1-2H3
• InChIKey: PSLSPNGEQIRGRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233594
• PubChem SID: 164335017
• PubChem CID: 54595142

CALCULATED PROPERTIES

• Acid pKa: 19.407972
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.88911074
• LogD (pH = 7.4): 0.9025432
• Log P: 0.9027172
• Molar Refractivity: 56.7898 cm^3
• Polarizability: 21.140873 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.263

Product Information

• Purity: 95%