ethyl 2-[(5-chloro-2-nitrophenyl)(2H5)phenylcarbamoyl]acetate

• ChemBase ID: 164481
• Molecular Formular: C17H15ClN2O5
• Molecular Mass: 362.7644
• Monoisotopic Mass: 362.06694927
• SMILES: c1cc(cc(c1[N+](=O)[O-])N(C(=O)CC(=O)OCC)c1ccccc1)Cl
• Canonical SMILES: CCOC(=O)CC(=O)N(c1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C17H15ClN2O5/c1-2-25-17(22)11-16(21)19(13-6-4-3-5-7-13)15-10-12(18)8-9-14(15)20(23)24/h3-10H,2,11H2,1H3
• InChIKey: ZRYOWWCGEBQSKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(5-chloro-2-nitrophenyl)(^2H₅)phenylcarbamoyl]acetate
• IUPAC Traditional name: ethyl 2-[(5-chloro-2-nitrophenyl)(^2H₅)phenylcarbamoyl]acetate
• Synonyms: 3-[(5-Chloro-2-nitrophenyl)phenylamino]-3-oxo-propanoic Acid-d5 Ethyl Ester; 5'-Chloro-2'-nitro-N-phenyl-malonanilic Acid-d5 Ethyl Ester

Database IDs

• CAS Number: 129973-74-6
• PubChem SID: 162258616
• PubChem CID: 71314779

CALCULATED PROPERTIES

• Acid pKa: 12.945151
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.67194
• LogD (pH = 7.4): 3.671939
• Log P: 3.67194
• Molar Refractivity: 91.8058 cm^3
• Polarizability: 34.92925 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - C374327

Reagent used in the preparation of substituted labelled Benzodiazepines.