CAS 131906-57-5|1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE|1-(4-hexylphenyl)prop-2-en-1-one|1-(4-hexylphenyl)prop-2-en-1-one|1-(4-Hexyphenyl)-2-propane-1-one|cpd L3|L3 Antagonist TR-SIR-2

Molecular Formula

C₁₅H₂₀O

Molecular Mass

216.3187

Exact Mass

216.15141526

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

Canonic Smiles

CCCCCCc1ccc(cc1)C(=O)C=C

Isomeric Smiles

CCCCCCc1ccc(cc1)C(=O)C=C

JChem

Acid pKa

17.153265

H Acceptors

H Donor

LogD (pH = 5.5)

5.023451

LogD (pH = 7.4)

5.023451

Log P

5.023451

Molar Refractivity

69.1547

Polarizability

26.683535

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

4.82

LOG S

-5.66

Solubility (Water)

4.71e-04 g/l

Commercial Catalog

Sigma Aldrich

H6039

Synonyms

1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE1-(4-Hexyphenyl)-2-propane-1-onecpd L3L3 Antagonist TR-SIR-2

IUPAC Traditional name

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

IUPAC name

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

PubChem CID

14899645

CAS Number

131906-57-5

MDL Number

MFCD08702653

Safety Information

GHS Hazard statements

H302-H413

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Storage Temperature

-20°C

European Hazard Symbols

Harmful (Xn)

German water hazard class

GHS Signal Word

Warning

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Risk Statements

MSDS Link

Download link

Physical Property

Apperance

oil

Solubility

DMSO: >5 mg/mL

Product Information

Purity

≥98% (HPLC)

Shipped in

wet ice

Empirical Formula (Hill Notation)

C15H20O

No Data Available

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No Data Available

Click here to submit data

Sigma Aldrich

H6039

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

DrugBank

DB08085

Drug information: experimental

No Data Available

Click here to submit data

Commercial Catalog

Sigma Aldrich

H6039

Synonyms

1-(4-HEXYLPHENYL)PROP-2-EN-1-ONE1-(4-Hexyphenyl)-2-propane-1-onecpd L3L3 Antagonist TR-SIR-2

IUPAC Traditional name

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

IUPAC name

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

PubChem CID

14899645

CAS Number

131906-57-5

MDL Number

MFCD08702653

Safety Information

GHS Hazard statements

H302-H413

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Storage Temperature

-20°C

European Hazard Symbols

Harmful (Xn)

German water hazard class

GHS Signal Word

Warning

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Risk Statements

MSDS Link

Download link

Physical Property

Apperance

oil

Solubility

DMSO: >5 mg/mL

Product Information

Purity

≥98% (HPLC)

Shipped in

wet ice

Empirical Formula (Hill Notation)

C15H20O

Sigma Aldrich

H6039

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

DrugBank

DB08085

Drug information: experimental

No Data Available

Click here to submit data

Molecule

ID:5713