3-(3,4-dihydroxyphenyl)propanehydrazide

• ChemBase ID: 27143
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c1(c(ccc(c1)CCC(=O)NN)O)O
• Canonical SMILES: NNC(=O)CCc1ccc(c(c1)O)O
• InChI: InChI=1S/C9H12N2O3/c10-11-9(14)4-2-6-1-3-7(12)8(13)5-6/h1,3,5,12-13H,2,4,10H2,(H,11,14)
• InChIKey: MMNJHAKONQNNGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydroxyphenyl)propanehydrazide
• IUPAC Traditional name: 3-(3,4-dihydroxyphenyl)propanehydrazide
• Synonyms: 3-(3,4-Dihydroxyphenyl)propanohydrazide

Database IDs

• CAS Number: 401642-48-6
• MDL Number: MFCD03014983
• PubChem SID: 160990450
• PubChem CID: 3746537

CALCULATED PROPERTIES

• Acid pKa: 9.2882
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.3423932
• LogD (pH = 7.4): 0.33943647
• Log P: 0.34501383
• Molar Refractivity: 52.2347 cm^3
• Polarizability: 19.731134 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false