3-(N'-phenylhydrazinecarbonyl)propanoic acid

• ChemBase ID: 21944
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(NNc1ccccc1)CCC(=O)O
• Canonical SMILES: O=C(NNc1ccccc1)CCC(=O)O
• InChI: InChI=1S/C10H12N2O3/c13-9(6-7-10(14)15)12-11-8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,12,13)(H,14,15)
• InChIKey: MKYYUGVTLSBAPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(N'-phenylhydrazinecarbonyl)propanoic acid
• IUPAC Traditional name: 3-(N'-phenylhydrazinecarbonyl)propanoic acid
• Synonyms: 4-Oxo-4-(2-phenylhydrazino)butanoic acid

Database IDs

• MDL Number: MFCD00029824
• PubChem SID: 160985251
• PubChem CID: 232130

CALCULATED PROPERTIES

• Acid pKa: 4.3708076
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.2618033
• LogD (pH = 7.4): -2.0135558
• Log P: 0.8967775
• Molar Refractivity: 55.0398 cm^3
• Polarizability: 20.599934 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false