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Dehydroxy Mirabegron Hydrochloride Salt

CAT: 0572-TRC-D230170-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D230170-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1581284-79-8
Synonyms
2-Amino-N-[4-[2-[(2-phenylethyl)amino]ethyl]phenyl]-4-Thiazoleacetamide Hydrochloride Salt;
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
Cl.Nc1nc(CC(=O)Nc2ccc(CCNCCc3ccccc3)cc2)cs1
Molecular Formula
C21H24N4OS . (HCl)
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Dehydroxy Mirabegron Hydrochloride Salt
CAS Number1581284-79-8
PubChem CID165429034
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-(2-phenylethylamino)ethyl]phenyl]acetamide;hydrochloride
Molecular FormulaC21H25ClN4OS
Molecular Weight417.0
Topological Polar Surface Area108
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count28
Formal Charge0
Complexity436
SMILES
C1=CC=C(C=C1)CCNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N.Cl
InChI
InChI=1S/C21H24N4OS.ClH/c22-21-25-19(15-27-21)14-20(26)24-18-8-6-17(7-9-18)11-13-23-12-10-16-4-2-1-3-5-16;/h1-9,15,23H,10-14H2,(H2,22,25)(H,24,26);1H
InChIKey
OMRYTBQEBNGRTF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dehydroxy Mirabegron Hydrochloride Salt
CAS: 1581284-79-8
CID: 165429034
Formula: C21H25ClN4OS
MW: 417.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight417.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass416.1437603
Monoisotopic Mass416.1437603
Topological Polar Surface Area108 Ų
Heavy Atom Count28
Formal Charge0
Complexity436
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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Alternative Products

CatalogName
446037-01Dehydroxy Mirabegron Hydrochloride Salt
MBS6026193-01Dehydroxy Ractopamine-d6 (Major) Hydrochloride Salt
446038-01Dehydroxy Ractopamine Hydrochloride
sc-507189Mirabegron M11 Lithium Salt
CS-O-40772Rac-Mirabegron-d5 HCl salt
AR-M02012-01Mirabegron Impurity 22 Lithium Salt
CS-T-73569Dehydroxy ractopamine-d6 (Major) Hydrochloride
AR-M01992-01Mirabegron M11 Lithium Salt (YM-382984)
AR-M01981-01Mirabegron EP Impurity D 3HCl Salt
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