2-chloro-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]acetamide

• ChemBase ID: 252768
• Molecular Formular: C13H14ClN3O
• Molecular Mass: 263.72276
• Monoisotopic Mass: 263.08253976
• SMILES: c1(C(NC(=O)CCl)c2ccccc2)n(ccn1)C
• Canonical SMILES: ClCC(=O)NC(c1nccn1C)c1ccccc1
• InChI: InChI=1S/C13H14ClN3O/c1-17-8-7-15-13(17)12(16-11(18)9-14)10-5-3-2-4-6-10/h2-8,12H,9H2,1H3,(H,16,18)
• InChIKey: BRNPCAZHCQBIIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(1-methylimidazol-2-yl)(phenyl)methyl]acetamide
• Synonyms: 2-chloro-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]acetamide

Database IDs

• MDL Number: MFCD08691124
• PubChem SID: 164308678
• PubChem CID: 16227410

CALCULATED PROPERTIES

• Acid pKa: 10.058202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.118495
• LogD (pH = 7.4): 1.5572081
• Log P: 1.5700066
• Molar Refractivity: 70.2648 cm^3
• Polarizability: 27.058685 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.756

Product Information

• Purity: 95%