1,5-dimethyl (2E)-2-[2-(4-methoxyphenyl)hydrazin-1-ylidene]-3-oxopentanedioate

• ChemBase ID: 40726
• Molecular Formular: C14H16N2O6
• Molecular Mass: 308.28664
• Monoisotopic Mass: 308.10083624
• SMILES: C(=N\Nc1ccc(cc1)OC)(\C(=O)CC(=O)OC)/C(=O)OC
• Canonical SMILES: COC(=O)CC(=O)/C(=N\Nc1ccc(cc1)OC)/C(=O)OC
• InChI: InChI=1S/C14H16N2O6/c1-20-10-6-4-9(5-7-10)15-16-13(14(19)22-3)11(17)8-12(18)21-2/h4-7,15H,8H2,1-3H3/b16-13+
• InChIKey: JJXKNYISYDAOFZ-DTQAZKPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl (2E)-2-[2-(4-methoxyphenyl)hydrazin-1-ylidene]-3-oxopentanedioate
• IUPAC Traditional name: 1,5-dimethyl (2E)-2-[2-(4-methoxyphenyl)hydrazin-1-ylidene]-3-oxopentanedioate
• Synonyms: Dimethyl 2-[2-(4-methoxyphenyl)hydrazono]-3-oxopentanedioate

Database IDs

• CAS Number: 121582-52-3
• MDL Number: MFCD07698581
• PubChem SID: 162045489
• PubChem CID: 6508944

CALCULATED PROPERTIES

• Acid pKa: 9.720308
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.962944
• LogD (pH = 7.4): 2.9609094
• Log P: 2.729637
• Molar Refractivity: 77.4189 cm^3
• Polarizability: 29.33243 Å^3
• Polar Surface Area: 103.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 113 °C; 110-113°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%