Mirabegron Deshydroxy Impurity

CAT: 1596-AR-M02009-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-M02009-02Size:25 Units

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CAS Number

1581284-82-3

Synonyms

2-Amino-N-[4-[2-[ (2-phenylethyl) amino]ethyl]phenyl]-4-thiazoleacetamide

Molecular Formula

C21H24N4OS

Molecular Weight

380.51

API Name

Mirabegron

Chemical Information

2-(2-Amino-1,3-thiazol-4-yl)-N-[4-(2-{[2-phenylethyl]amino}ethyl)phenyl]acetamide

CAS Number	1581284-82-3
PubChem CID	88853674
IUPAC Name	2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-(2-phenylethylamino)ethyl]phenyl]acetamide
Molecular Formula	C21H24N4OS
Molecular Weight	380.5
XLogP	3.2
Topological Polar Surface Area	108
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Heavy Atom Count	27
Formal Charge	0
Complexity	436

SMILES

C1=CC=C(C=C1)CCNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N

InChI

InChI=1S/C21H24N4OS/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)

InChIKey

SRMFYHUWWFFNPI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1581284-82-3

CID: 88853674

Formula: C21H24N4OS

MW: 380.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	380.5
XLogP3	3.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Exact Mass	380.16708258
Monoisotopic Mass	380.16708258
Topological Polar Surface Area	108 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	436
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-T05632-01	Trabectedin Deshydroxy Impurity
AR-M01980-01	Mirabegron Enantiomer (Mirabegron EP Impurity A)
AR-V06005-01	Vildagliptin Deshydroxy Impurity
AR-M02015-01	Mirabegron Impurity 26
AR-M02016-01	Mirabegron Impurity 27
AR-M02020-01	Mirabegron Impurity 31
AR-M02018-01	Mirabegron Impurity 29
AR-M02023-01	Mirabegron Impurity 34
AR-M01982-01	Mirabegron Impurity 3
AR-M02006-01	Mirabegron Impurity 19

Catalog	Name
CS-O-53504	N-Nitroso Mirabegron Deshydroxy Impurity
RM-M154201-01	Mirabegron Impurity A
KL-02-02644-01	Pravastatin Deshydroxy Impurity
CS-O-36756	Vildagliptin Deshydroxy Impurity
RM-M154341-01	Mirabegron Impurity 116
RM-M154340-01	Mirabegron Impurity 115
RM-M154303-01	Mirabegron Impurity 77
RM-M154298-01	Mirabegron Impurity 73
RM-M154296-01	Mirabegron Impurity 71
RM-M154209-01	Mirabegron Impurity H