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

• ChemBase ID: 17714
• Molecular Formular: C12H14ClN3O
• Molecular Mass: 251.71206
• Monoisotopic Mass: 251.08253976
• SMILES: c12c(nc(n1C)CCNC(=O)CCl)cccc2
• Canonical SMILES: ClCC(=O)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C12H14ClN3O/c1-16-10-5-3-2-4-9(10)15-11(16)6-7-14-12(17)8-13/h2-5H,6-8H2,1H3,(H,14,17)
• InChIKey: JFPLYANEWWHAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07188966
• PubChem SID: 160981021
• PubChem CID: 3164151

CALCULATED PROPERTIES

• Acid pKa: 13.290874
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1000861
• LogD (pH = 7.4): 1.2725565
• Log P: 1.2753181
• Molar Refractivity: 66.562 cm^3
• Polarizability: 26.794827 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false