ethyl (2E)-2-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-2-acetamidoacetate

• ChemBase ID: 40762
• Molecular Formular: C12H13Cl2N3O3
• Molecular Mass: 318.15592
• Monoisotopic Mass: 317.03339665
• SMILES: C(=N\Nc1cc(ccc1Cl)Cl)(/NC(=O)C)\C(=O)OCC
• Canonical SMILES: CC(=O)N/C(=N/Nc1cc(Cl)ccc1Cl)/C(=O)OCC
• InChI: InChI=1S/C12H13Cl2N3O3/c1-3-20-12(19)11(15-7(2)18)17-16-10-6-8(13)4-5-9(10)14/h4-6,16H,3H2,1-2H3,(H,15,17,18)
• InChIKey: KRAVHXJDYZGOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-2-acetamidoacetate
• IUPAC Traditional name: ethyl (2E)-2-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-2-acetamidoacetate
• Synonyms: ethyl 2-(acetylamino)-2-[2-(2,5-dichlorophenyl)hydrazono]acetate; Ethyl 2-(acetylamino)-2-[2-(2,5-dichlorophenyl)-hydrazono]acetate

Database IDs

• MDL Number: MFCD08056615
• PubChem SID: 162045525
• PubChem CID: 18525988

CALCULATED PROPERTIES

• Acid pKa: 9.477414
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.976863
• LogD (pH = 7.4): 2.9736955
• Log P: 2.9769034
• Molar Refractivity: 76.6917 cm^3
• Polarizability: 29.122044 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192 °C; 190-192°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%