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Mirabegron

CAT: 0127-BUP12771-05Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-BUP12771-05Size:1 g
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CAS Number
223673-61-8
Synonyms
YM178
Purity
=98%
Smiles
N(C(CC1=CSC(N)=N1)=O)C2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2

Chemical Information

Mirabegron

Mirabegron is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-amino-1,3-thiazol-4-ylacetic acid with the anilino group of (1R)-2-{[2-(4-aminophenyl)ethyl]amino}-1-phenylethanol. Used for the treatment of overactive bladder syndrome. It has a role as a beta-adrenergic agonist. It is a member of ethanolamines, a monocarboxylic acid amide, a member of 1,3-thiazoles and an aromatic amide.

CAS Number223673-61-8
PubChem CID9865528
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetamide
Molecular FormulaC21H24N4O2S
Molecular Weight396.5
XLogP2.1
Topological Polar Surface Area129
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count28
Formal Charge0
Complexity467
SMILES
C1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O
InChI
InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1
InChIKey
PBAPPPCECJKMCM-IBGZPJMESA-N
Chemical Structure
2D Structure
2D structure of Mirabegron
CAS: 223673-61-8
CID: 9865528
Formula: C21H24N4O2S
MW: 396.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.5
XLogP32.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass396.16199719
Monoisotopic Mass396.16199719
Topological Polar Surface Area129 Ų
Heavy Atom Count28
Formal Charge0
Complexity467
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-14773-01Mirabegron

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