propyl 4-[(hydrazinecarbonyl)methoxy]benzoate

• ChemBase ID: 21668
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: C(=O)(NN)COc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)OCC(=O)NN
• InChI: InChI=1S/C12H16N2O4/c1-2-7-17-12(16)9-3-5-10(6-4-9)18-8-11(15)14-13/h3-6H,2,7-8,13H2,1H3,(H,14,15)
• InChIKey: LOEFKEWWKKUCQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06447102
• PubChem SID: 160984975
• PubChem CID: 4778930

CALCULATED PROPERTIES

• Acid pKa: 11.424542
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0715276
• LogD (pH = 7.4): 1.0728917
• Log P: 1.0729469
• Molar Refractivity: 66.21 cm^3
• Polarizability: 25.468328 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false