2,6-bis(propan-2-yl)benzene-1,4-diol

• ChemBase ID: 171089
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: c1(c(cc(cc1C(C)C)O)C(C)C)O
• Canonical SMILES: Oc1cc(C(C)C)c(c(c1)C(C)C)O
• InChI: InChI=1S/C12H18O2/c1-7(2)10-5-9(13)6-11(8(3)4)12(10)14/h5-8,13-14H,1-4H3
• InChIKey: UFWIJKBKROBWTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(propan-2-yl)benzene-1,4-diol
• IUPAC Traditional name: 2,6-diisopropylbenzene-1,4-diol
• Synonyms: 2,6-Bis(1-methylethyl)-1,4-benzenediol; 2,6-Diisopropylhydroquinone; 4-Hydroxy Propofol

Database IDs

• CAS Number: 1988-10-9
• PubChem SID: 164226999
• PubChem CID: 3014064

CALCULATED PROPERTIES

• Acid pKa: 10.093601
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8561225
• LogD (pH = 7.4): 3.8552594
• Log P: 3.8561335
• Molar Refractivity: 58.4014 cm^3
• Polarizability: 22.430368 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Pink Solid
• Melting Point: 103-105°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H950770

A metabolite of Propofol.

REFERENCES

• Davies, M., et al.: Biochem. J., 257, 603 (1989)
• Eriksson, O., et al.: Biochem. Pharmacol., 44, 391 (1989)
• Bryson, H., et al.: Drugs, 50, 513, (1989)
• Raoof, A., et al.: Eur. J. Clin. Pharmacol., 50, 91 (1996)