3,4,5-tris(2H3)methoxybenzoic acid

• ChemBase ID: 179178
• Molecular Formular: C10H12O5
• Molecular Mass: 212.19928
• Monoisotopic Mass: 212.06847348
• SMILES: c1c(c(c(cc1C(=O)O)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)O
• InChI: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)
• InChIKey: SJSOFNCYXJUNBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-tris(^2H₃)methoxybenzoic acid
• IUPAC Traditional name: 3,4,5-tris(^2H₃)methoxybenzoic acid
• Synonyms: 3,4,5-Tri(methoxy-d3)benzoic Acid; Eudesmic Acid-d9; Gallic Acid Trimethyl-d9 Ether; NSC 2525-d9; Tri-O-(methyl-d9)gallic Acid; (Trimethyl-d9)gallic Acid; 3,4,5-Trimethoxybenzoic Acid-d9

Database IDs

• CAS Number: 84759-05-7
• PubChem SID: 164235088
• PubChem CID: 12227853

CALCULATED PROPERTIES

• Acid pKa: 3.9186575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42990214
• LogD (pH = 7.4): -2.0460372
• Log P: 1.157815
• Molar Refractivity: 52.7038 cm^3
• Polarizability: 20.300873 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T795642

A labelled metabolite of Trimebutine (T795605).

REFERENCES

• Dieks, H., et al.: J. Labelled Comp. Radiopharm., 28, 1093 (1990)