ethyl 4-[(hydrazinecarbonyl)methoxy]benzoate

• ChemBase ID: 21675
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: C(=O)(NN)COc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)OCC(=O)NN
• InChI: InChI=1S/C11H14N2O4/c1-2-16-11(15)8-3-5-9(6-4-8)17-7-10(14)13-12/h3-6H,2,7,12H2,1H3,(H,13,14)
• InChIKey: HSVJTJNRULNJTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(hydrazinecarbonyl)methoxy]benzoate
• IUPAC Traditional name: ethyl 4-[(hydrazinecarbonyl)methoxy]benzoate
• Synonyms: Ethyl 4-(2-hydrazino-2-oxoethoxy)benzoate

Database IDs

• MDL Number: MFCD08700371
• PubChem SID: 160984982
• PubChem CID: 16641235

CALCULATED PROPERTIES

• Acid pKa: 11.424567
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.54900527
• LogD (pH = 7.4): 0.5503694
• Log P: 0.55042446
• Molar Refractivity: 61.686 cm^3
• Polarizability: 23.638165 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false