2,6-di-tert-butyl-4-(3-hydroxy-2,2-dimethylpropyl)phenol

• ChemBase ID: 126481
• Molecular Formular: C19H32O2
• Molecular Mass: 292.45618
• Monoisotopic Mass: 292.24023026
• SMILES: CC(C)(C)c1cc(CC(C)(C)CO)cc(C(C)(C)C)c1O
• Canonical SMILES: OCC(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(C)C
• InChI: InChI=1S/C19H32O2/c1-17(2,3)14-9-13(11-19(7,8)12-20)10-15(16(14)21)18(4,5)6/h9-10,20-21H,11-12H2,1-8H3
• InChIKey: XLWJPQQFJNGUPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butyl-4-(3-hydroxy-2,2-dimethylpropyl)phenol
• IUPAC Traditional name: 2,6-di-tert-butyl-4-(3-hydroxy-2,2-dimethylpropyl)phenol
• Synonyms: CGP-7930; 3-(3′,5′-Di-tert-butyl-4′-hydroxy)phenyl-2,2-dimethylpropanol; CGP-7930

Database IDs

• MDL Number: MFCD04040028
• PubChem SID: 24278293; 162220814
• PubChem CID: 5024764
• Chemspider ID: 4203613
• IUPHAR ligand ID: 1079
• Wikipedia Title: CGP-7930

CALCULATED PROPERTIES

• Acid pKa: 11.520781
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.4686465
• LogD (pH = 7.4): 5.468614
• Log P: 5.468647
• Molar Refractivity: 90.4123 cm^3
• Polarizability: 35.27782 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble22 mg/mL
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... GABBR1(2550), GABBR2(9568)

Product Information

• Purity: >98% (HPLC)
• Empirical Formula (Hill Notation): C19H32O2

DETAILS

Sigma Aldrich - C0862

Biochem/physiol Actions
Positive allosteric modulator of GABAB receptors.