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Salmeterol

CAT: 0926-FS46783-05Size: 5 gDry Ice: NoHazardous: No
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CAT#:0926-FS46783-05Size:5 g
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CAS Number
89365-50-4
Synonyms
2- (Hydroxymethyl) -4-[1-hydroxy-2-[6- (4-phenylbutoxy) hexylamino]ethyl]-phenol
MDL Number
MFCD00867037
Smiles
C1=CC=C (C=C1) CCCCOCCCCCCNCC (C2=CC (=C (C=C2) O) CO) O
Molecular Formula
C25H37NO4
Molecular Weight
415.57 g/mol
Shipping Conditions
Cool Pack
Controlled
No

Chemical Information

Salmeterol

2-(hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol is a phenol having a hydroxymethyl group at C-2 and a 1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl group at C-4; derivative of phenylethanolamine. It is a primary alcohol, an ether, a member of phenols, a secondary alcohol and a secondary amino compound. It is functionally related to a phenylethanolamine.

CAS Number89365-50-4
PubChem CID5152
IUPAC Name2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
Molecular FormulaC25H37NO4
Molecular Weight415.6
XLogP3.9
Topological Polar Surface Area82
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count16
Heavy Atom Count30
Formal Charge0
Complexity403
SMILES
C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O
InChI
InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
InChIKey
GIIZNNXWQWCKIB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Salmeterol
CAS: 89365-50-4
CID: 5152
Formula: C25H37NO4
MW: 415.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight415.6
XLogP33.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count16
Exact Mass415.27225866
Monoisotopic Mass415.27225866
Topological Polar Surface Area82 Ų
Heavy Atom Count30
Formal Charge0
Complexity403
Isotope Atom Count0
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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CatalogName
BA5099-5.1Salmeterol

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