3,4,5-trihydroxybenzohydrazide

• ChemBase ID: 52557
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: C(=O)(c1cc(c(c(c1)O)O)O)NN
• Canonical SMILES: NNC(=O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C7H8N2O4/c8-9-7(13)3-1-4(10)6(12)5(11)2-3/h1-2,10-12H,8H2,(H,9,13)
• InChIKey: FBCVSPDPLQWYJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trihydroxybenzohydrazide
• IUPAC Traditional name: 3,4,5-trihydroxybenzohydrazide
• Synonyms: 3,4,5-Trihydroxybenzhydrazide

Database IDs

• CAS Number: 5782-85-4
• MDL Number: MFCD00017065
• PubChem SID: 162057320
• PubChem CID: 592744

CALCULATED PROPERTIES

• Acid pKa: 7.9665947
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -0.38563058
• LogD (pH = 7.4): -0.48666167
• Log P: -0.38328555
• Molar Refractivity: 45.5632 cm^3
• Polarizability: 16.547155 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 295-298°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false