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Vilanterol Acetate

CAT: 0572-TRC-V260005-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-V260005-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
503068-35-7
Synonyms
(α1R)-α1-[[[6-[2-[(2,6-Dichlorophenyl)methoxy]ethoxy]hexyl]amino]methyl]-4-hydroxy-1,3-benzenedimethanol Acetate (Salt); 4-[(1R)-2-[[6-[2-[(2,6-Dichlorobenzyl)oxy]ethoxy]hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol Acetate
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CC(=O)O.OCc1cc(ccc1O)[C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl
Molecular Formula
C26 H37 Cl2 N O7
Molecular Weight
546.48
InChI
InChI=1S/C24H33Cl2NO5.C2H4O2/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28;1-2(3)4/h5-9,14,24,27-30H,1-4,10-13,15-17H2;1H3,(H,3,4)/t24-;/m0./s1
Additionnal Information
IUPAC name: acetic acid;4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxy-ethyl]-2-(hydroxymethyl)phenol
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Vilanterol Acetate
CAS Number503068-35-7
PubChem CID46832510
IUPAC Nameacetic acid;4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
Molecular FormulaC26H37Cl2NO7
Molecular Weight546.5
Topological Polar Surface Area128
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count16
Heavy Atom Count36
Formal Charge0
Complexity497
SMILES
CC(=O)O.C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNC[C@@H](C2=CC(=C(C=C2)O)CO)O)Cl
InChI
InChI=1S/C24H33Cl2NO5.C2H4O2/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28;1-2(3)4/h5-9,14,24,27-30H,1-4,10-13,15-17H2;1H3,(H,3,4)/t24-;/m0./s1
InChIKey
TVWAEQRFKRTYIG-JIDHJSLPSA-N
Chemical Structure
2D Structure
2D structure of Vilanterol Acetate
CAS: 503068-35-7
CID: 46832510
Formula: C26H37Cl2NO7
MW: 546.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight546.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count16
Exact Mass545.1947079
Monoisotopic Mass545.1947079
Topological Polar Surface Area128 Ų
Heavy Atom Count36
Formal Charge0
Complexity497
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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