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rac Mirabegron-d5

CAT: 0572-TRC-M364902-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M364902-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1215807-38-7
Synonyms
2-Amino-N-[4-[2-[[2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-4-thiazoleacetamide-d5; 2-(2-Aminothiazol-4-yl)-4'-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]acetic Acid Anilide-d5; YM 178-d5;
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
NC1=NC(CC(NC2=CC=C(CCNCC(C3=C([2H])C([2H])=C([2H])C([2H])=C3[2H])O)C=C2)=O)=CS1
Molecular Formula
C21H19D5N4O2S
Molecular Weight
401.54
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

rac Mirabegron-d5
CAS Number1215807-38-7
PubChem CID46782380
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[[2-hydroxy-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]amino]ethyl]phenyl]acetamide
Molecular FormulaC21H24N4O2S
Molecular Weight401.5
XLogP2.1
Topological Polar Surface Area129
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count28
Formal Charge0
Complexity467
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O)[2H])[2H]
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)/i1D,2D,3D,4D,5D
InChIKey
PBAPPPCECJKMCM-RALIUCGRSA-N
Chemical Structure
2D Structure
2D structure of rac Mirabegron-d5
CAS: 1215807-38-7
CID: 46782380
Formula: C21H24N4O2S
MW: 401.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight401.5
XLogP32.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass401.19338092
Monoisotopic Mass401.19338092
Topological Polar Surface Area129 Ų
Heavy Atom Count28
Formal Charge0
Complexity467
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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