4-hydroxy-3,5-bis(propan-2-yl)benzoic acid

• ChemBase ID: 177010
• Molecular Formular: C13H18O3
• Molecular Mass: 222.28022
• Monoisotopic Mass: 222.12559444
• SMILES: c1(c(cc(cc1C(C)C)C(=O)O)C(C)C)O
• Canonical SMILES: CC(c1cc(cc(c1O)C(C)C)C(=O)O)C
• InChI: InChI=1S/C13H18O3/c1-7(2)10-5-9(13(15)16)6-11(8(3)4)12(10)14/h5-8,14H,1-4H3,(H,15,16)
• InChIKey: WYAZPCLFZZTVSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3,5-bis(propan-2-yl)benzoic acid
• IUPAC Traditional name: 4-hydroxy-3,5-diisopropylbenzoic acid
• Synonyms: 4-Hydroxy-3,5-bis(1-methylethyl)benzoic Acid; 4-Hydroxy-3,5-diisopropylbenzoic Acid; Propofol 4-Carboxylic Acid

Database IDs

• CAS Number: 13423-73-9
• PubChem SID: 164232920
• PubChem CID: 25972

CALCULATED PROPERTIES

• Acid pKa: 4.3681436
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6562283
• LogD (pH = 7.4): 0.9046939
• Log P: 3.8172817
• Molar Refractivity: 63.6767 cm^3
• Polarizability: 24.150475 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P829760

Propofol 4-Carboxylic acid is a related compound of Propofol (P829750), as an antioxidant.

REFERENCES

• Bahri, M., et al.: Biophys. Chem., 129, 82 (2007)
• Foti, M., et al.: J. Pharm. Pharmacol., 59, 1673 (2007)
• Gutierrez, M., et al.: Life Sci., 72, 2337 (2007)