4-[2-hydroxy(2H4)ethyl]benzene-1,2-diol

• ChemBase ID: 171423
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: c1c(c(cc(c1)CCO)O)O
• Canonical SMILES: OCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2
• InChIKey: JUUBCHWRXWPFFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-hydroxy(^2H₄)ethyl]benzene-1,2-diol
• IUPAC Traditional name: 4-[2-hydroxy(^2H₄)ethyl]benzene-1,2-diol
• Synonyms: 4-(2-Hydroxyethyl)-1,2-benzenediol-d4; 2-(3,4-Dihydroxyphenyl)ethanol-d4; 2-(3,4-Dihydroxyphenyl)ethyl Alcohol-d4; 3-Hydroxytyrosol-d4; Homoprotocatechuyl Alcohol-d4; β-(3,4-Dihydroxyphenyl)ethanol-d4; 3,4-DHPEA-d4; Hydroxy Tyrosol-d4

Database IDs

• CAS Number: 1330260-89-3
• PubChem SID: 164227333
• PubChem CID: 71749402

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.8835822
• Log P: 0.8874266
• Molar Refractivity: 41.5907 cm^3
• Polarizability: 15.855224 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.448236
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.887378

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid

Safety Information

• Storage Condition: Amber Vial, Refrigerator

DETAILS

Toronto Research Chemicals - H977002

Labelled Tyrosol (T947800) metabolite.

REFERENCES

• Perez-Trujillo, M., et al.: J. Agric. Food Chem., 58, 9129 (2010)
• Gregus, P., et al.: J. Pharm. Biomed. Anal., 53, 674 (2010)
• Garcia-Villalba, R., et al.: Anal. Bioanal. Chem., 398, 463 (2010)