2-chloro-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide

• ChemBase ID: 17716
• Molecular Formular: C11H12ClN3O
• Molecular Mass: 237.68548
• Monoisotopic Mass: 237.0668897
• SMILES: c12c(nc(n1C)CNC(=O)CCl)cccc2
• Canonical SMILES: ClCC(=O)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C11H12ClN3O/c1-15-9-5-3-2-4-8(9)14-10(15)7-13-11(16)6-12/h2-5H,6-7H2,1H3,(H,13,16)
• InChIKey: JCUHJXHFEGAMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]acetamide
• Synonyms: 2-Chloro-N-(1-methyl-1H-benzoimidazol-2-ylmethyl)-acetamide

Database IDs

• MDL Number: MFCD07186533
• PubChem SID: 160981023
• PubChem CID: 3164153

CALCULATED PROPERTIES

• Acid pKa: 11.028365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9438948
• LogD (pH = 7.4): 1.0368737
• Log P: 1.0383054
• Molar Refractivity: 61.8626 cm^3
• Polarizability: 24.954575 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false