KB-5492 free base

CAT: 0931-T62396-08Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0931-T62396-08Size:500 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

113594-64-2

Target

Sigma receptor

Related Pathways

GPCR/G Protein

Purity

0.9907

Bioactivity

KB-5492 free base is an orally available and selective antiulcer agent that inhibits sigma receptors, inhibits [3H]1,3-di (2-tolyl) guanidine (DTG) binding to sigma receptors, and may be useful in the study of gastric lesions and gastric secretion.

Smiles

COc1ccc(OC(=O)CN2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1

Molecular Formula

C23H30N2O6

Molecular Weight

430.49

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

KB-5492 free base

CAS Number	113594-64-2
PubChem CID	131083
IUPAC Name	(4-methoxyphenyl) 2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetate
Molecular Formula	C23H30N2O6
Molecular Weight	430.5
XLogP	2.9
Topological Polar Surface Area	69.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Heavy Atom Count	31
Formal Charge	0
Complexity	520

SMILES

COC1=CC=C(C=C1)OC(=O)CN2CCN(CC2)CC3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C23H30N2O6/c1-27-18-5-7-19(8-6-18)31-22(26)16-25-11-9-24(10-12-25)15-17-13-20(28-2)23(30-4)21(14-17)29-3/h5-8,13-14H,9-12,15-16H2,1-4H3

InChIKey

RVYZAZTXLLAVGZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 113594-64-2

CID: 131083

Formula: C23H30N2O6

MW: 430.5

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	430.5
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	430.21038668
Monoisotopic Mass	430.21038668
Topological Polar Surface Area	69.7 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	520
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

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Chemical Information

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