1-(6-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-one

• ChemBase ID: 273674
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C(=O)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C(=O)C
• InChI: InChI=1S/C10H10N2O/c1-6-3-4-8-9(5-6)12-10(11-8)7(2)13/h3-5H,1-2H3,(H,11,12)
• InChIKey: FPPPVFGCSIOVCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-one; 1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-methyl-3H-1,3-benzodiazol-2-yl)ethanone; 1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethanone
• Synonyms: 1-(6-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-one; 1-(5-methyl-1H-benzimidazol-2-yl)ethanone

Database IDs

• CAS Number: 50832-46-7
• MDL Number: MFCD09880350; MFCD13176835
• PubChem SID: 164329584
• PubChem CID: 17010590

CALCULATED PROPERTIES

• Acid pKa: 9.255181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7028308
• LogD (pH = 7.4): 1.7033693
• Log P: 1.7081178
• Molar Refractivity: 49.8897 cm^3
• Polarizability: 20.168623 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.335

Product Information

• Purity: 95%