2-{2-[3-ethoxy-2-(ethoxycarbonyl)-3-oxoprop-1-en-1-yl]hydrazin-1-yl}benzoic acid

• ChemBase ID: 249854
• Molecular Formular: C15H18N2O6
• Molecular Mass: 322.31322
• Monoisotopic Mass: 322.11648631
• SMILES: C(=CNNc1c(C(=O)O)cccc1)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=CNNc1ccccc1C(=O)O)C(=O)OCC
• InChI: InChI=1S/C15H18N2O6/c1-3-22-14(20)11(15(21)23-4-2)9-16-17-12-8-6-5-7-10(12)13(18)19/h5-9,16-17H,3-4H2,1-2H3,(H,18,19)
• InChIKey: XAELKFLKABPRSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-ethoxy-2-(ethoxycarbonyl)-3-oxoprop-1-en-1-yl]hydrazin-1-yl}benzoic acid
• IUPAC Traditional name: 2-{2-[3-ethoxy-2-(ethoxycarbonyl)-3-oxoprop-1-en-1-yl]hydrazin-1-yl}benzoic acid
• Synonyms: 2-{2-[3-ethoxy-2-(ethoxycarbonyl)-3-oxoprop-1-enyl]hydrazino}benzoic acid

Database IDs

• MDL Number: MFCD07323346
• PubChem SID: 164305764
• PubChem CID: 4962744

CALCULATED PROPERTIES

• Acid pKa: 3.8041356
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5177332
• LogD (pH = 7.4): -0.13640969
• Log P: 2.0104213
• Molar Refractivity: 93.4659 cm^3
• Polarizability: 31.068964 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 169°C
• Hydrophobicity(logP): 2.634

Product Information

• Purity: 95%