methyl 3-(N'-propanoylhydrazinecarbonyl)propanoate

• ChemBase ID: 59094
• Molecular Formular: C8H14N2O4
• Molecular Mass: 202.20776
• Monoisotopic Mass: 202.09535694
• SMILES: C(=O)(NNC(=O)CC)CCC(=O)OC
• Canonical SMILES: CCC(=O)NNC(=O)CCC(=O)OC
• InChI: InChI=1S/C8H14N2O4/c1-3-6(11)9-10-7(12)4-5-8(13)14-2/h3-5H2,1-2H3,(H,9,11)(H,10,12)
• InChIKey: IEUZFBBWYZDDRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(N'-propanoylhydrazinecarbonyl)propanoate
• IUPAC Traditional name: methyl 3-(N'-propanoylhydrazinecarbonyl)propanoate
• Synonyms: Methyl 4-oxo-4-(2-propionylhydrazino)butanoate

Database IDs

• MDL Number: MFCD18064550
• PubChem SID: 162063857
• PubChem CID: 51342156

CALCULATED PROPERTIES

• Acid pKa: 10.310708
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.948451
• LogD (pH = 7.4): -0.9489173
• Log P: -0.948445
• Molar Refractivity: 47.6211 cm^3
• Polarizability: 18.796696 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false