2-hydroxy-3-(2H3)methoxy(1,2,3,4,5,6-13C6)benzaldehyde

• ChemBase ID: 179443
• Molecular Formular: C8H8O3
• Molecular Mass: 158.10324903
• Monoisotopic Mass: 158.06747314
• SMILES: [13cH]1[13cH][13cH][13c]([13c]([13c]1C=O)O)OC
• Canonical SMILES: CO[13c]1[13cH][13cH][13cH][13c]([13c]1O)C=O
• InChI: InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5,10H,1H3/i2+1,3+1,4+1,6+1,7+1,8+1
• InChIKey: JJVNINGBHGBWJH-BOCFXHSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(^2H₃)methoxy(1,2,3,4,5,6-^1^3C₆)benzaldehyde
• IUPAC Traditional name: 2-hydroxy-3-(^2H₃)methoxy(1,2,3,4,5,6-^1^3C₆)benzaldehyde
• Synonyms: 2-Hydroxy-3-methoxybenzaldehyde-13C6,d3; o-Vanillin-13C6,d3; 2-Hydroxy-m-anisaldehyde-13C6,d3; 2-Vanillin-13C6,d3; 3-Methoxy-2-hydroxy-benzaldehyde-13C6,d3; 3-Methoxysalicyladehyde-13C6,d3; 3-Methoxysalicylaldehyde-13C6,d3; 6-Formyl-2-methoxyphenol-13C6,d3; 6-Formylguaiacol-13C6,d3; NC 005; NSC 2150-13C6,d3; 2-Vanillin-13C6,d3

Database IDs

• PubChem SID: 164235353
• PubChem CID: 71752917

CALCULATED PROPERTIES

• Acid pKa: 8.935504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8743535
• LogD (pH = 7.4): 1.8621377
• Log P: 1.8745116
• Molar Refractivity: 41.0861 cm^3
• Polarizability: 15.36666 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - V097403

A labelled positional isomer of Vanillin. o-Vanillin is a more potent antioxidant than Vanillin. Used in the synthesis of labelled Veralipride (V122502).

REFERENCES

• Davies, M., et al.: Biochem. J., 255, 513 (1988)
• Tamai, K., et al.: Mutat. Res., 268, 231 (1988)
• Wang, M., et al.: J. Agric. Food Chem., 47, 3974 (1988)