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RS 100329 hydrochloride

CAT: 0607-B5091-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B5091-50Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Subtype-selective α1A-adrenoceptor antagonist
CAS Number
1215654-26-4
Product Name Alternative
2-hydroxy-5-methyl-3-(3-(4-(2-(2,2,2-trifluoroethoxy)phenyl)piperazin-1-yl)propyl)pyrimidin-4(3H)-one hydrochloride
Field of Research
GPCR G protein Adrenergic Receptor
Form
White solid
Solubility
Soluble to 100 mM in H2O
Smiles
CC(C1=O)=CN=C(O)N1CCCN2CCN(C3=CC=CC=C3OCC(F)(F)F)CC2.Cl
Molecular Formula
C20H25F3N4O3·HCl
Molecular Weight
462.89
Shipping Conditions
Blue ice
Storage Conditions
Store at RT.

Chemical Information

RS 100329 hydrochloride
CAS Number1215654-26-4
PubChem CID11340200
IUPAC Name5-methyl-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione;hydrochloride
Molecular FormulaC20H26ClF3N4O3
Molecular Weight462.9
Topological Polar Surface Area65.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity648
SMILES
CC1=CNC(=O)N(C1=O)CCCN2CCN(CC2)C3=CC=CC=C3OCC(F)(F)F.Cl
InChI
InChI=1S/C20H25F3N4O3.ClH/c1-15-13-24-19(29)27(18(15)28)8-4-7-25-9-11-26(12-10-25)16-5-2-3-6-17(16)30-14-20(21,22)23;/h2-3,5-6,13H,4,7-12,14H2,1H3,(H,24,29);1H
InChIKey
CWVABCXVOAVUJL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of RS 100329 hydrochloride
CAS: 1215654-26-4
CID: 11340200
Formula: C20H26ClF3N4O3
MW: 462.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight462.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass462.1645529
Monoisotopic Mass462.1645529
Topological Polar Surface Area65.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity648
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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