PC407-ws

CAT: 0013-GTR19199820-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19199820-01Size:25 mg

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Description

PC407-ws is a water-soluble small molecule compound designed as a selective cyclooxygenase-2 (COX-2) inhibitor for research use. It is suitable for both in vitro enzymatic assays and in vivo studies investigating inflammation, pain, and related pathways.

CAS Number

1242169-24-9

Field of Research

Immunology & Inflammation, Neuroscience

Smiles

[Na].[Na].OC (=O) CCC (=O) NS (=O) (=O) c1ccc (cc1) -n1nc (cc1-c1ccc2ccccc2c1) C (F) (F) F

Molecular Formula

C24H18F3N3Na2O5S

Molecular Weight

563.46

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

CID 168012381

CAS Number	1242169-24-9
PubChem CID	168012381
Molecular Formula	C24H18F3N3Na2O5S
Molecular Weight	563.5
Topological Polar Surface Area	127
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Heavy Atom Count	38
Formal Charge	0
Complexity	902

SMILES

C1=CC=C2C=C(C=CC2=C1)C3=CC(=NN3C4=CC=C(C=C4)S(=O)(=O)NC(=O)CCC(=O)O)C(F)(F)F.[Na].[Na]

InChI

InChI=1S/C24H18F3N3O5S.2Na/c25-24(26,27)21-14-20(17-6-5-15-3-1-2-4-16(15)13-17)30(28-21)18-7-9-19(10-8-18)36(34,35)29-22(31)11-12-23(32)33;;/h1-10,13-14H,11-12H2,(H,29,31)(H,32,33);;

InChIKey

FKAJXEUBCVUSNP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1242169-24-9

CID: 168012381

Formula: C24H18F3N3Na2O5S

MW: 563.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	563.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	563.07146491
Monoisotopic Mass	563.07146491
Topological Polar Surface Area	127 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	902
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
T24600-01	PC407-ws
BA6840-5	WS-898
B7223-50	WS 3
BA7391-10	WS-383
406768	WS-12
BW168424-01	WS 383
3040/10	WS 12
MBS5812519	WS-691
MBS5776059	WS 9326A
MBS5784622	WS 1279

PC407-ws

Chemical Information

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