4-hydroxy-3-methoxy(1,2,3,4,5,6-13C6)benzoic acid

• ChemBase ID: 179441
• Molecular Formular: C8H8O4
• Molecular Mass: 174.10264903
• Monoisotopic Mass: 174.06238776
• SMILES: [13cH]1[13c]([13c]([13cH][13c]([13cH]1)C(=O)O)OC)O
• Canonical SMILES: CO[13c]1[13cH][13c]([13cH][13cH][13c]1O)C(=O)O
• InChI: InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/i2+1,3+1,4+1,5+1,6+1,7+1
• InChIKey: WKOLLVMJNQIZCI-WBJZHHNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-methoxy(1,2,3,4,5,6-^1^3C₆)benzoic acid
• IUPAC Traditional name: 4-hydroxy-3-methoxy(1,2,3,4,5,6-^1^3C₆)benzoic acid
• Synonyms: 4-Hydroxy-3-methoxybenzoic Acid-13C6; 2-Methoxy-4-carboxyphenol-13C6; 3-Methoxy-4-hydroxybenzoic Acid-13C6; NSC 3987-13C6; NSC 674322-13C6; VA-13C6; m-Methoxy-p-hydroxybenzoic Acid-13C6; Vanillic Acid-13C6

Database IDs

• PubChem SID: 164235351
• PubChem CID: 71752915

CALCULATED PROPERTIES

• Acid pKa: 4.155416
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19138381
• LogD (pH = 7.4): -1.8944427
• Log P: 1.1695921
• Molar Refractivity: 41.7583 cm^3
• Polarizability: 15.851345 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - V097352

Labelled Vanillin (V097350). A compound widely used in foods, beverages, cosmetics and drugs, has been reported to exhibit multifunctional effects such as antimutagenic, antiangiogenetic, anti-colitis, anti-sickling, and antianalgesic effects. However, re

REFERENCES

• Ohta, T., et al.: Food Chem. Toxicol., 24, 51 (1986)
• Zhou, Y., et al.: Biochem. Pharmacol., 42, 1177 (1986)
• Santos, J., et al.: Mutat. Res., 444, 355 (1986)