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CL 316243 disodium salt

CAT: 0607-B6766-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-B6766-1Size:1 mg
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Description
murine-selective β3 adrenoceptor agonist
CAS Number
151126-84-0
Product Name Alternative
sodium 5-((S)-2-(((S)-2-(3-chlorophenyl)-2-hydroxyethyl)amino)propyl)benzo[d][1,3]dioxole-2,2-dicarboxylate
Field of Research
GPCR G protein Adrenergic Receptor
Purity
0.98
Form
Pale yellow solid
Solubility
<46.58mg/ml in H2O
Smiles
ClC1=CC([C@@H](CN[C@@H](C)CC2=CC=C3OC(C([O-])=O)(C([O-])=O)OC3=C2)O)=CC=C1.[Na+].[Na+]
Molecular Formula
C20H18ClNNa2O7
Molecular Weight
465.8
Shipping Conditions
Blue ice
Storage Conditions
Desiccate at -20°C.

Chemical Information

CL 316243 disodium salt
CAS Number151126-84-0
PubChem CID15669209
IUPAC Namedisodium;5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
Molecular FormulaC20H18ClNNa2O7
Molecular Weight465.8
Topological Polar Surface Area131
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity578
SMILES
CC(CC1=CC2=C(C=C1)OC(O2)(C(=O)[O-])C(=O)[O-])NCC(C3=CC(=CC=C3)Cl)O.[Na+].[Na+]
InChI
InChI=1S/C20H20ClNO7.2Na/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27;;/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27);;/q;2*+1/p-2
InChIKey
FUZBPOHHSBDTJQ-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of CL 316243 disodium salt
CAS: 151126-84-0
CID: 15669209
Formula: C20H18ClNNa2O7
MW: 465.8
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight465.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass465.0567182
Monoisotopic Mass465.0567182
Topological Polar Surface Area131 Ų
Heavy Atom Count31
Formal Charge0
Complexity578
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes