(1,2,3,4,5,6-13C6)benzene-1,3,5-triol

• ChemBase ID: 176678
• Molecular Formular: C6H6O3
• Molecular Mass: 132.06596903
• Monoisotopic Mass: 132.05182308
• SMILES: [13cH]1[13c]([13cH][13c]([13cH][13c]1O)O)O
• Canonical SMILES: O[13c]1[13cH][13c](O)[13cH][13c]([13cH]1)O
• InChI: InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: QCDYQQDYXPDABM-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6-^1^3C₆)benzene-1,3,5-triol
• IUPAC Traditional name: (1,2,3,4,5,6-^1^3C₆)benzene-1,3,5-triol
• Synonyms: 1,3,5-Benzenetriol-13C6; 1,3,5-Trihydroxybenzene-13C6; Benzene-s-triol-13C6; Dilospan S-13C6; NSC 1572-13C6; Phloroglucin-13C6; Phloroglucine-13C6; Spasfon-Lyoc-13C6; sym-Trihydroxybenzene-13C6; Phloroglucinol-13C6

Database IDs

• PubChem SID: 164232588
• PubChem CID: 71751649

CALCULATED PROPERTIES

• Acid pKa: 9.126325
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0624478
• LogD (pH = 7.4): 1.0545149
• Log P: 1.0625498
• Molar Refractivity: 32.0007 cm^3
• Polarizability: 12.179353 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P340002

Labelled Phloroglucinol (P340000). Antispasmodic.

REFERENCES

• Mizuuchi, Y., et al.: Biol. Pharm. Bull., 31, 2205 (2008)
• Li, Y., et al.: Bioorg. Med. Chem., 17, 1963 (2008)
• Zhu, Q., et al.: J. Agric. Food Chem., 57, 1065 (2008)
• da Silva, S., et al.: Eur. J. Med. Chem., 44, 312 (2008)