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

• ChemBase ID: 283953
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(c2c(NCC(C1)C)cccc2)C(=O)C
• Canonical SMILES: CC1CNc2c(N(C1)C(=O)C)cccc2
• InChI: InChI=1S/C12H16N2O/c1-9-7-13-11-5-3-4-6-12(11)14(8-9)10(2)15/h3-6,9,13H,7-8H2,1-2H3
• InChIKey: WMBHINWRJXGBIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502035
• PubChem SID: 180669484
• PubChem CID: 54595813

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.89041257
• LogD (pH = 7.4): 0.9152329
• Log P: 0.91555876
• Molar Refractivity: 61.5435 cm^3
• Polarizability: 22.98321 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.32

Product Information

• Purity: 95%