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Azasetron HCl

CAT: 1596-AR-A03090-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-A03090-02Size:25 Units
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CAS Number
123040-69-7
Synonyms
6-chloro-4-methyl-3-oxo-N- (quinuclidin-3-yl) -3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxamide; (±) -N-1-Azabicyclo[2.2.2]oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-2H-1,4-benzoxazine-8-carboxamide; N-1-Azabicyclo[2.2.2]oct-3-yl-6-chloro-3,4-dihydro-4-methyl-3-oxo-2H-1,4-benzoxazine-8-carboxamide; Nazasetron
Molecular Formula
C17H20ClN3O3. HCl
Molecular Weight
349.82 36.46
API Name
Azasetron

Chemical Information

Azasetron

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide is a benzoxazine.

CAS Number123040-69-7
PubChem CID2264
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide
Molecular FormulaC17H20ClN3O3
Molecular Weight349.8
XLogP1.6
Topological Polar Surface Area61.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity523
SMILES
CN1C(=O)COC2=C(C=C(C=C21)Cl)C(=O)NC3CN4CCC3CC4
InChI
InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23)
InChIKey
WUKZPHOXUVCQOR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Azasetron
CAS: 123040-69-7
CID: 2264
Formula: C17H20ClN3O3
MW: 349.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight349.8
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass349.1193192
Monoisotopic Mass349.1193192
Topological Polar Surface Area61.9 Ų
Heavy Atom Count24
Formal Charge0
Complexity523
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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