N-(2-benzoyl-4-nitrophenyl)-2-bromoacetamide

• ChemBase ID: 175231
• Molecular Formular: C15H11BrN2O4
• Molecular Mass: 363.16284
• Monoisotopic Mass: 361.99021884
• SMILES: c1(ccc(cc1C(=O)c1ccccc1)[N+](=O)[O-])NC(=O)CBr
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1C(=O)c1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H11BrN2O4/c16-9-14(19)17-13-7-6-11(18(21)22)8-12(13)15(20)10-4-2-1-3-5-10/h1-8H,9H2,(H,17,19)
• InChIKey: USZJZGVAIGKLRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-benzoyl-4-nitrophenyl)-2-bromoacetamide
• IUPAC Traditional name: N-(2-benzoyl-4-nitrophenyl)-2-bromoacetamide
• Synonyms: 5-Nitro-2-(bromoacetamido)benzophenone; N-(2-Benzoyl-4-nitrophenyl)-2-bromoacetamide; 2'-Benzoyl-2-bromo-4'-nitroacetanilide

Database IDs

• CAS Number: 2011-70-3
• PubChem SID: 164231141
• PubChem CID: 3034124

CALCULATED PROPERTIES

• Acid pKa: 11.951256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9831324
• LogD (pH = 7.4): 3.983121
• Log P: 3.9831326
• Molar Refractivity: 86.5579 cm^3
• Polarizability: 31.528238 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate; Methanol
• Apperance: Pale-Yellow Solid
• Melting Point: 156-158°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - N495805

Nitrazepam derivative.

REFERENCES

• Hagishita, S., et al.: Bioorg. Med. Chem., 5, 1433 (1997)
• Amblard, M., et al.: J. Med. Chem., 42, 4185 (1997)
• Schafferhans, A., et al.: J. Mol. Biol., 307, 407 (2001).