4-[(1,2-15N2)hydrazin-1-ylmethyl]benzene-1,2,3-triol; methanol

• ChemBase ID: 179132
• Molecular Formular: C8H14N2O4
• Molecular Mass: 204.1945778
• Monoisotopic Mass: 204.08942672
• SMILES: c1(c(c(ccc1C[15NH][15NH2])O)O)O.CO
• Canonical SMILES: [15NH2][15NH]Cc1ccc(c(c1O)O)O.CO
• InChI: InChI=1S/C7H10N2O3.CH4O/c8-9-3-4-1-2-5(10)7(12)6(4)11;1-2/h1-2,9-12H,3,8H2;2H,1H3/i8+1,9+1
• InChIKey: OITNVDWKAYXSQO-KCJWSGGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,2-^1^5N₂)hydrazin-1-ylmethyl]benzene-1,2,3-triol; methanol
• IUPAC Traditional name: 4-[(1,2-^1^5N₂)hydrazin-1-ylmethyl]benzene-1,2,3-triol; methanol
• Synonyms: 4-(Hydrazinylmethyl)-1,2,3-benzenetriol-15N2 Oxalic Acid; 4-(Hydrazinomethyl)pyrogallol-15N2 Oxalic Acid Salt; Ro 4-5127-15N2 Oxalic Acid Salt; 2,3,4-Trihydroxybenzylhydrazine-15N2 Oxalic Acid Salt

Database IDs

• PubChem SID: 164235042
• PubChem CID: 71752785

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

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Brown Solid
• Melting Point: 164-166°C

DETAILS

Toronto Research Chemicals - T795032

A labelled metabolite of Benserazide (B120500), which is used as an antiparkinson.

REFERENCES

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