3-(3,5-di-tert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal

• ChemBase ID: 153713
• Molecular Formular: C19H30O2
• Molecular Mass: 290.4403
• Monoisotopic Mass: 290.2245802
• SMILES: CC(C)(C)c1cc(cc(c1O)C(C)(C)C)CC(C)(C)C=O
• Canonical SMILES: O=CC(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(C)C
• InChI: InChI=1S/C19H30O2/c1-17(2,3)14-9-13(11-19(7,8)12-20)10-15(16(14)21)18(4,5)6/h9-10,12,21H,11H2,1-8H3
• InChIKey: XGWATTXMMMANFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-di-tert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal
• IUPAC Traditional name: 3-(3,5-di-tert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanal
• Synonyms: 3-(3′,5′-Di-tert-butyl-4′-hydroxy)phenyl-2,2-dimethylpropanal; CGP-13501

Database IDs

• MDL Number: MFCD04040029
• PubChem SID: 24278294; 162247852
• PubChem CID: 3519541

CALCULATED PROPERTIES

• Acid pKa: 10.753669
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7824917
• LogD (pH = 7.4): 5.782303
• Log P: 5.7824945
• Molar Refractivity: 89.4294 cm^3
• Polarizability: 34.80628 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble24 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): C19H30O2

DETAILS

Sigma Aldrich - C0987

Biochem/physiol Actions
Positive allosteric modulator of GABAB receptors.