disodium 2-[3-(2H3)methoxy-4-(sulfonatooxy)phenyl]acetate

• ChemBase ID: 170014
• Molecular Formular: C9H8Na2O7S
• Molecular Mass: 306.20016
• Monoisotopic Mass: 305.97861216
• SMILES: c1cc(c(cc1CC(=O)[O-])OC)OS(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: COc1cc(ccc1OS(=O)(=O)[O-])CC(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C9H10O7S.2Na/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14;;/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14);;/q;2*+1/p-2
• InChIKey: FDMIPKNBTWHXSQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-[3-(^2H₃)methoxy-4-(sulfonatooxy)phenyl]acetate
• IUPAC Traditional name: disodium 2-[3-(^2H₃)methoxy-4-(sulfonatooxy)phenyl]acetate
• Synonyms: 3-(Methoxy-d3)-4-(sulfooxy)-benzeneacetic Acid Sodium Salt; Homovanillic Acid Sulfate Sodium Salt-d3

Database IDs

• PubChem SID: 164225924
• PubChem CID: 51346562

CALCULATED PROPERTIES

• Acid pKa: -2.246608
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.9893684
• LogD (pH = 7.4): -5.149275
• Log P: 0.6744442
• Molar Refractivity: 65.5169 cm^3
• Polarizability: 22.38106 Å^3
• Polar Surface Area: 115.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White to Light Beige Solid
• Melting Point: 156-158°C

DETAILS

Toronto Research Chemicals - H669507

A labelled metabolite of Dihydroxyphenylacetic acid (DOPAC) by catechol O-methyltransferase.

REFERENCES

• Kuo, G.Y., et al.: Drug Metab. Disp., 16, 793 (1988)