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2,5-DiMethyl Celecoxib

2,5-DiMethyl Celecoxib structure

CAS No:
457639-26-8
Formula:
C18H16F3N3O2S
Chemical Name:
2,5-DiMethyl Celecoxib
Synonyms:
4-[5-(2,5-DiMethylphenyl)-3-(trifluoroMethyl)-1H-pyrazol-1-yl]benzenesulfonaMide;2,5-DiMethyl-celecoxib DMC;2,5-Dimethylcelecoxib 4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-benzenesulfonamide;2,5-DiMethyl Celecoxib
Categories:
Analytical Chemistry > Standard

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2,5-DiMethyl Celecoxib Basic Attributes

Molecular Weight：

395.3987496

Exact Mass：

395.092

DSSTox ID：

DTXSID00196614

Characteristics

PSA：

86.4

XLogP3：

3.8

Appearance：

white to beige

Density：

1.40±0.1 g/cm3(Predicted)

Water Solubility：

DMSO: soluble 20mg/mL, clear

Storage Conditions：

room temp

Safety Information

Transport codes：

UN 2811 6.1 / PGIII

wgk germany：

hazard class code：

safety instructions：

Marks：

Precautionary statement(s)：

P264, P270, P301+P310, P321, P330, P405, P501

Hazard Statements：

H301

GHS Classification：

|Danger|H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]|P264, P270, P301+P310, P321, P330, P405, and P501|Aggregated GHS information provided by 101 companies from 1 notifications to the ECHA C&L Inventory.

Drug Information

MeSH Entry Terms：

2,5-dimethyl-celecoxib

2,5-DiMethyl Celecoxib Use and Manufacturing

A non-cyclooxygenase-2 inhibitor analog of Celecoxib (C251000). The celecoxib analog, 2,5-di-Me celecoxib (DMC), lacks COX-2 inhibitory activity but exhibits cytotoxic properties comparable to the COX-2 inhibitor Celecoxib.

Computed Properties

Molecular Weight:395.4
XLogP3:3.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:3
Exact Mass:395.09153242
Monoisotopic Mass:395.09153242
Topological Polar Surface Area:86.4
Heavy Atom Count:27
Complexity:614
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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2,5-Dimethyl celecoxib

CAS No.: 457639-26-8

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