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Atopaxar hydrobromide 1mg

CAT: 0628-A13813-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A13813-1Size:1 mg
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CAS Number
474550-69-1

Chemical Information

Atopaxar Hydrobromide

See also: Atopaxar (has active moiety).

CAS Number474550-69-1
PubChem CID22929978
IUPAC Name1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
Molecular FormulaC29H39BrFN3O5
Molecular Weight608.5
Topological Polar Surface Area84.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Heavy Atom Count39
Formal Charge0
Complexity817
SMILES
CCOC1=C(C(=C2C(=C1)CN(C2=N)CC(=O)C3=CC(=C(C(=C3)N4CCOCC4)OC)C(C)(C)C)F)OCC.Br
InChI
InChI=1S/C29H38FN3O5.BrH/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32;/h13-15,31H,7-12,16-17H2,1-6H3;1H
InChIKey
UNMBLVOFOAGGCG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Atopaxar Hydrobromide
CAS: 474550-69-1
CID: 22929978
Formula: C29H39BrFN3O5
MW: 608.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight608.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count10
Exact Mass607.20571
Monoisotopic Mass607.20571
Topological Polar Surface Area84.3 Ų
Heavy Atom Count39
Formal Charge0
Complexity817
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
BUP00228Atopaxar Hydrobromide
HY-18200BAtopaxar (hydrobromide)
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GTR19202602-01Atopaxar hydrochloride

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