CAS 175277-03-9|ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate|ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate|Ethyl 4-methyl-2-[4-(trifluoromethyl)p...

General Information

Structure

Molecular Formula

C₁₄H₁₂F₃NO₂S

Molecular Mass

315.3107896

Exact Mass

315.05408429

Charge

InChI

InChI=1S/C14H12F3NO2S/c1-3-20-13(19)11-8(2)18-12(21-11)9-4-6-10(7-5-9)14(15,16)17/h4-7H,3H2,1-2H3

InChIKey

LPIXRQSYBTUXOQ-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)c1sc(nc1C)c1ccc(cc1)C(F)(F)F

Isomeric Smiles

c1(C(=O)OCC)sc(nc1C)c1ccc(cc1)C(F)(F)F

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

4.1587486

LogD (pH = 7.4)

4.158752

Log P

4.158752

Molar Refractivity

83.4912

Polarizability

27.588129

Polar Surface Area

39.19

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

IUPAC name

ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

Synonyms

Ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylateEthyl 4-Methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylate4-Methyl-2-(4-trifluoromethylphenyl)thiazole-5-carboxylic Acid Ethyl EsterEthyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate 97%Ethyl 4-methyl-2-(4-(trifluoromethyl)phenyl)thiazole-5-carboxylate4-甲基-2-[4-(三氟甲基)苯基]噻唑-5-羧酸乙酯Ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylate4-Methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylic acid ethyl ester

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers

Properties

Safety Information

TSCA Listed

false

否

MSDS Link

Download link

Storage Warning

Irritant/Stench/Keep Cold

H315-H319-H335

26-37

36/37/38

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

Irritant (Xi)

P261-P305+P351+P338-P302+P352-P321-P405-P501

Physical Property

85-86°C

86 - 88 °C

Light Brown Solid

Chloroform

Product Information

97%

>97%

98%

Download link

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

TRC

M330955

Intermediate in the production of GW 501516 and its derivatives

Molecule Details

References

PubChem Literature

From Data Sources

• Sierra, M., et al.: J. Med. Chem., 50, 685 (2007)

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC Traditional name

ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

IUPAC name

ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

Synonyms

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Molecule Details

M330955

Intermediate in the production of GW 501516 and its derivatives

References

PubChem Literature

From Data Sources

• Sierra, M., et al.: J. Med. Chem., 50, 685 (2007)

Bioactivity

PubChem BioAssay

Properties

Safety Information

TSCA Listed

false

否

MSDS Link

Download link

Storage Warning

Irritant/Stench/Keep Cold

H315-H319-H335

26-37

36/37/38

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

Irritant (Xi)

P261-P305+P351+P338-P302+P352-P321-P405-P501

Physical Property

85-86°C

86 - 88 °C

Light Brown Solid

Chloroform

Product Information

97%

>97%

98%

Download link

Molecule

ID:8015