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

• ChemBase ID: 280270
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(c2c(NCCC1)cccc2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCNc2c1cccc2
• InChI: InChI=1S/C11H14N2O/c1-9(14)13-8-4-7-12-10-5-2-3-6-11(10)13/h2-3,5-6,12H,4,7-8H2,1H3
• InChIKey: PSYPXVHYTTYORG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20440298
• PubChem SID: 180665801
• PubChem CID: 12858798

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.41290104
• LogD (pH = 7.4): 0.43593344
• Log P: 0.4362352
• Molar Refractivity: 57.1271 cm^3
• Polarizability: 21.140915 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 0.801

Product Information

• Purity: 95%