PA452

CAT: 0931-T16425-06Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T16425-06Size:50 mg

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CAS Number

457657-34-0

Target

RAR/RXR, Retinoid Receptor

Related Pathways

Metabolism

Purity

0.9714

Bioactivity

PA452 is a selective antagonist of retinoic X receptor (RXR) and suppresses the effect of Retinoic acid on Th1/Th2 development.

Smiles

CCCCCCOc1cc2c(cc1N(C)c1ncc(cn1)C(O)=O)C(C)(C)CCC2(C)C

Molecular Formula

C26H37N3O3

Molecular Weight

439.59

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

2-((3-(Hexyloxy)-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)(methyl)amino)pyrimidine-5-carboxylic acid

CAS Number	457657-34-0
PubChem CID	9803242
IUPAC Name	2-[(3-hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid
Molecular Formula	C26H37N3O3
Molecular Weight	439.6
XLogP	7.2
Topological Polar Surface Area	75.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Heavy Atom Count	32
Formal Charge	0
Complexity	615

SMILES

CCCCCCOC1=C(C=C2C(=C1)C(CCC2(C)C)(C)C)N(C)C3=NC=C(C=N3)C(=O)O

InChI

InChI=1S/C26H37N3O3/c1-7-8-9-10-13-32-22-15-20-19(25(2,3)11-12-26(20,4)5)14-21(22)29(6)24-27-16-18(17-28-24)23(30)31/h14-17H,7-13H2,1-6H3,(H,30,31)

InChIKey

JJUUTJCZMGZJDZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 457657-34-0

CID: 9803242

Formula: C26H37N3O3

MW: 439.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	439.6
XLogP3	7.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	439.28349205
Monoisotopic Mass	439.28349205
Topological Polar Surface Area	75.6 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	615
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	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
BUP05584-01	PA452

PA452

Chemical Information

Alternative Products

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