1-(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-yl)ethan-1-one

• ChemBase ID: 180131
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(C(=O)C)Cc2c(NCC1)cccc2
• Canonical SMILES: CC(=O)N1CCNc2c(C1)cccc2
• InChI: InChI=1S/C11H14N2O/c1-9(14)13-7-6-12-11-5-3-2-4-10(11)8-13/h2-5,12H,6-8H2,1H3
• InChIKey: MXBURCRAYKPWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)ethanone
• Synonyms: 4-Acetyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

Database IDs

• CAS Number: 57756-36-2
• PubChem SID: 164236041
• PubChem CID: 11435434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43380877
• LogD (pH = 7.4): 0.44267586
• Log P: 0.4427901
• Molar Refractivity: 57.0967 cm^3
• Polarizability: 21.149876 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%