trimethylbenzene-1,3,5-triol

• ChemBase ID: 179241
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: c1(c(c(c(c(c1O)C)O)C)O)C
• Canonical SMILES: Cc1c(O)c(C)c(c(c1O)C)O
• InChI: InChI=1S/C9H12O3/c1-4-7(10)5(2)9(12)6(3)8(4)11/h10-12H,1-3H3
• InChIKey: MNBSXKSWDLYJHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethylbenzene-1,3,5-triol
• IUPAC Traditional name: trimethylbenzene-1,3,5-triol
• Synonyms: 2,4,6-Trimethyl-1,3,5-benzenetriol; 2,4,6-Mesitylenetriol; 2,4,6-Trihydroxymesitylene; 2,4,6-Trimethylphloroglucinol; Trimethylphloroglucinol

Database IDs

• CAS Number: 4463-03-0
• PubChem SID: 164235151
• PubChem CID: 193390

CALCULATED PROPERTIES

• Acid pKa: 10.318891
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6028075
• LogD (pH = 7.4): 2.6022935
• Log P: 2.602814
• Molar Refractivity: 47.1243 cm^3
• Polarizability: 17.453585 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Orange Solid
• Melting Point: 160-166°C (dec.)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T796600

Phloroglucinol derivative used to reduce the pain intensity of irritable bowel syndrome. Antispasmodic agent. It is also used before the hysteroscopic surgery as a means to efficaciously soften the cervix.

REFERENCES

• Chassany, O. et al.: Aliment. Pharmacol. Therap., 25, 1115 (2007)
• Zhou, P. et al.: Sich. Yix., 31, 420 (2007)