4-(hydrazinylmethyl)benzene-1,2,3-triol; oxalic acid

• ChemBase ID: 179131
• Molecular Formular: C9H12N2O7
• Molecular Mass: 260.20078
• Monoisotopic Mass: 260.06445073
• SMILES: c1(c(c(ccc1CNN)O)O)O.C(=O)(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.NNCc1ccc(c(c1O)O)O
• InChI: InChI=1S/C7H10N2O3.C2H2O4/c8-9-3-4-1-2-5(10)7(12)6(4)11;3-1(4)2(5)6/h1-2,9-12H,3,8H2;(H,3,4)(H,5,6)
• InChIKey: UXROYWXIBUNFBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164235041
• PubChem CID: 71752784

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: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Off-White Solid
• Melting Point: >160°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T795030

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

REFERENCES

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