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Xamoterol hemifumarate

CAT: 0498-bs-75459C-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-75459C-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
73210-73-8
Conjugation
Unconjugated
Purity
>98% (NMR)
Buffer
Powder
Solubility
Soluble in water (20mg/ml) or DMSO (40mg/ml) .
Smiles
O=C(NCC[NH2+]CC(O)COC1=CC=C(O)C=C1)N2CCOCC2.[O-]C(/C=C/C(O)=O)=O
Molecular Formula
C16H25N3O5 • 1/2C4H4O4
Molecular Weight
339.4 . 58.0
Storage Conditions
Stable for 2 years after receipt when stored at -20°C.
Appearance
White to off-white powder.

Chemical Information

Xamoterol Fumarate

See also: Xamoterol (has active moiety).

CAS Number73210-73-8
PubChem CID6440459
IUPAC Name(E)-but-2-enedioic acid;bis(N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide)
Molecular FormulaC36H54N6O14
Molecular Weight794.8
Topological Polar Surface Area281
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count16
Rotatable Bond Count18
Heavy Atom Count56
Formal Charge0
Complexity477
SMILES
C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O.C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/2C16H25N3O5.C4H4O4/c2*20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19;5-3(6)1-2-4(7)8/h2*1-4,14,17,20-21H,5-12H2,(H,18,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKey
QEDVGROSOZBGOZ-WXXKFALUSA-N
Chemical Structure
2D Structure
2D structure of Xamoterol Fumarate
CAS: 73210-73-8
CID: 6440459
Formula: C36H54N6O14
MW: 794.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight794.8
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count16
Rotatable Bond Count18
Exact Mass794.36980042
Monoisotopic Mass794.36980042
Topological Polar Surface Area281 Ų
Heavy Atom Count56
Formal Charge0
Complexity477
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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