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1-Ethoxyethyl-indacaterol

CAT: 0572-TRC-I499773-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I499773-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2250243-41-3
Synonyms
5-[2-[(5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-ethoxyethyl]-8-hydroxy-2(1H)-quinolinone; Indacaterol Impurity 3
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CCOC(CNC1Cc2cc(CC)c(CC)cc2C1)c3ccc(O)c4NC(=O)C=Cc34
Molecular Formula
C26H32N2O3
Molecular Weight
420.55
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

1-Ethoxyethyl-indacaterol
CAS Number2250243-41-3
PubChem CID138110728
IUPAC Name5-[2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-ethoxyethyl]-8-hydroxy-1H-quinolin-2-one
Molecular FormulaC26H32N2O3
Molecular Weight420.5
XLogP4.3
Topological Polar Surface Area70.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity618
SMILES
CCC1=C(C=C2CC(CC2=C1)NCC(C3=C4C=CC(=O)NC4=C(C=C3)O)OCC)CC
InChI
InChI=1S/C26H32N2O3/c1-4-16-11-18-13-20(14-19(18)12-17(16)5-2)27-15-24(31-6-3)21-7-9-23(29)26-22(21)8-10-25(30)28-26/h7-12,20,24,27,29H,4-6,13-15H2,1-3H3,(H,28,30)
InChIKey
RKKRCUWAZOAADT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Ethoxyethyl-indacaterol
CAS: 2250243-41-3
CID: 138110728
Formula: C26H32N2O3
MW: 420.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.5
XLogP34.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass420.24129289
Monoisotopic Mass420.24129289
Topological Polar Surface Area70.6 Ų
Heavy Atom Count31
Formal Charge0
Complexity618
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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