4-(hydrazinylmethyl)benzene-1,2,3-triol

• ChemBase ID: 179130
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: c1(c(c(ccc1CNN)O)O)O
• Canonical SMILES: NNCc1ccc(c(c1O)O)O
• InChI: InChI=1S/C7H10N2O3/c8-9-3-4-1-2-5(10)7(12)6(4)11/h1-2,9-12H,3,8H2
• InChIKey: BARUGVIPWPSKOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydrazinylmethyl)benzene-1,2,3-triol
• IUPAC Traditional name: 4-(hydrazinylmethyl)benzene-1,2,3-triol
• Synonyms: 4-(Hydrazinylmethyl)-1,2,3-benzenetriol; 4-(Hydrazinomethyl)pyrogallol; Ro 4-5127; 2,3,4-Trihydroxybenzylhydrazine

Database IDs

• CAS Number: 3614-72-0
• PubChem SID: 164235040
• PubChem CID: 188973

CALCULATED PROPERTIES

• Acid pKa: 8.625763
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -0.12033891
• LogD (pH = 7.4): -0.023079192
• Log P: 0.0036628726
• Molar Refractivity: 55.451 cm^3
• Polarizability: 16.873915 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T795025

The active metabolite of Benserazide (B120500), which is used as an antiparkinson.

REFERENCES

• Hagan, R.M., et al.: Biochem. Pharmacol., 29, 3123 (1980)