1-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethan-1-one

• ChemBase ID: 278949
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1(nc2c(n1CC)cccc2)C(=O)C
• Canonical SMILES: CCn1c(nc2c1cccc2)C(=O)C
• InChI: InChI=1S/C11H12N2O/c1-3-13-10-7-5-4-6-9(10)12-11(13)8(2)14/h4-7H,3H2,1-2H3
• InChIKey: ZJXRRZIIMLVQCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-ethyl-1,3-benzodiazol-2-yl)ethanone
• Synonyms: 1-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD00964670
• PubChem SID: 164334859
• PubChem CID: 5149999

CALCULATED PROPERTIES

• Acid pKa: 15.284596
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7738297
• LogD (pH = 7.4): 1.7751634
• Log P: 1.7751805
• Molar Refractivity: 54.4938 cm^3
• Polarizability: 22.013103 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.306

Product Information

• Purity: 95%