2-chloro-N-(2-phenylphenyl)acetamide

• ChemBase ID: 30151
• Molecular Formular: C14H12ClNO
• Molecular Mass: 245.70418
• Monoisotopic Mass: 245.06074169
• SMILES: c1(NC(=O)CCl)c(c2ccccc2)cccc1
• Canonical SMILES: ClCC(=O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C14H12ClNO/c15-10-14(17)16-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
• InChIKey: BDDDKTKNLZLTQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-phenylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-phenylphenyl)acetamide
• Synonyms: N-Biphenyl-2-yl-2-chloro-acetamide; N-[1,1'-Diphenyl]-2-yl-2-chloro-acetamide; N-Chloroacetyldiphenyl-2-amine; 2-Chloro-2'-phenylacetanilide; N-2-biphenylyl-2-chloroacetamide

Database IDs

• CAS Number: 23088-28-0
• MDL Number: MFCD00859219
• PubChem SID: 160993458
• PubChem CID: 1129350

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3955255
• LogD (pH = 7.4): 3.395524
• Log P: 3.3955255
• Molar Refractivity: 70.8104 cm^3
• Polarizability: 27.987871 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.889112

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

Toronto Research Chemicals - C374950

A reagent used in the production of γ-secretase inhibitors

REFERENCES

• Fauq, A., et al.: Bioorg. Med. Chem. Lett., 17, 6392 (2007)