1-(5-chloro-1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-one

• ChemBase ID: 234822
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: c1(nc2c(n1C)ccc(c2)Cl)C(=O)C
• Canonical SMILES: Clc1ccc2c(c1)nc(n2C)C(=O)C
• InChI: InChI=1S/C10H9ClN2O/c1-6(14)10-12-8-5-7(11)3-4-9(8)13(10)2/h3-5H,1-2H3
• InChIKey: WAHYUUVIMUBVPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17277764
• PubChem SID: 164290732
• PubChem CID: 44590868

CALCULATED PROPERTIES

• Acid pKa: 15.2966795
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.021549
• LogD (pH = 7.4): 2.022406
• Log P: 2.022417
• Molar Refractivity: 54.55 cm^3
• Polarizability: 22.018486 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.5

Product Information

• Purity: 95%