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BMS 493

CAT: 0607-B7415-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-B7415-5Size:5 mg
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Description
Pan-RAR inverse agonist
CAS Number
215030-90-3
Product Name Alternative
(E)-4-(2-(5,5-dimethyl-8-(phenylethynyl)-5,6-dihydronaphthalen-2-yl)vinyl)benzoic acid
Field of Research
Others RARs
Purity
0.98
Form
A crystalline solid
Solubility
Soluble in DMSO
Smiles
OC(C1=CC=C(C=C1)/C=C/C2=CC=C3C(C)(C)CC=C(C#CC4=CC=CC=C4)C3=C2)=O
Molecular Formula
C29H24O2
Molecular Weight
404.5
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Bms493

BMS-493 is a member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenylethynyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer). It has a role as a retinoic acid receptor antagonist. It is a member of benzoic acids, a stilbenoid, an acetylenic compound and a member of dihydronaphthalenes.

CAS Number215030-90-3
PubChem CID9909190
IUPAC Name4-[(E)-2-[5,5-dimethyl-8-(2-phenylethynyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
Molecular FormulaC29H24O2
Molecular Weight404.5
XLogP7.2
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity759
SMILES
CC1(CC=C(C2=C1C=CC(=C2)/C=C/C3=CC=C(C=C3)C(=O)O)C#CC4=CC=CC=C4)C
InChI
InChI=1S/C29H24O2/c1-29(2)19-18-24(14-10-21-6-4-3-5-7-21)26-20-23(13-17-27(26)29)9-8-22-11-15-25(16-12-22)28(30)31/h3-9,11-13,15-18,20H,19H2,1-2H3,(H,30,31)/b9-8+
InChIKey
YCADIXLLWMXYKW-CMDGGOBGSA-N
Chemical Structure
2D Structure
2D structure of Bms493
CAS: 215030-90-3
CID: 9909190
Formula: C29H24O2
MW: 404.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.5
XLogP37.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass404.177630004
Monoisotopic Mass404.177630004
Topological Polar Surface Area37.3 Ų
Heavy Atom Count31
Formal Charge0
Complexity759
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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