1-(4-hexylphenyl)prop-2-en-1-one

• ChemBase ID: 5713
• Molecular Formular: C15H20O
• Molecular Mass: 216.3187
• Monoisotopic Mass: 216.15141526
• SMILES: CCCCCCc1ccc(cc1)C(=O)C=C
• Canonical SMILES: CCCCCCc1ccc(cc1)C(=O)C=C
• InChI: InChI=1S/C15H20O/c1-3-5-6-7-8-13-9-11-14(12-10-13)15(16)4-2/h4,9-12H,2-3,5-8H2,1H3
• InChIKey: IINHTEWASPUCMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hexylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-hexylphenyl)prop-2-en-1-one
• Synonyms: L3 Antagonist TR-SIR-2; cpd L3; 1-(4-Hexyphenyl)-2-propane-1-one; 1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE

Database IDs

• CAS Number: 131906-57-5
• MDL Number: MFCD08702653
• PubChem SID: 99444556; 24724504; 160969140
• PubChem CID: 14899645

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.153265
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.023451
• LogD (pH = 7.4): 5.023451
• Log P: 5.023451
• Molar Refractivity: 69.1547 cm^3
• Polarizability: 26.683535 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.82
• LOG S: -5.66
• Solubility (Water): 4.71e-04 g/l

PROPERTIES

Physical Property

• Solubility: DMSO: >5 mg/mL
• Apperance: oil

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H413
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C15H20O

DETAILS

DrugBank - DB08085

Drug information: experimental

Sigma Aldrich - H6039

Biochem/physiol Actions
Small molecular irreversible covalent inhibitor of thyroid hormone receptor-β (TRβ) interaction with coactivator (SRC2).