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

• ChemBase ID: 170013
• 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-methoxy-4-(sulfonatooxy)phenyl]acetate
• IUPAC Traditional name: disodium 2-[3-methoxy-4-(sulfonatooxy)phenyl]acetate
• Synonyms: 3-Methoxy-4-(sulfooxy)-benzeneacetic Acid Disodium Salt; Homovanillic Acid Sulfate Sodium Salt

Database IDs

• CAS Number: 38339-06-9
• PubChem SID: 164225923
• PubChem CID: 71748770

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: 22.380152 Å^3
• Polar Surface Area: 115.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White to Light Yellow Solid
• Melting Point: 170-174°C

Safety Information

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

DETAILS

Toronto Research Chemicals - H669505

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

REFERENCES

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