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Clemastine N-Oxide

CAT: 0572-TRC-C568505-100MGSize: 100 mgDry Ice: YesHazardous: No
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CAT#:0572-TRC-C568505-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
108825-05-4
Synonyms
Pyrrolidine, 2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methyl-, 1-oxide, [R-(R*,R*)]- (9CI); (1RS,2R)-2-[2-[(1R)-1-(4-Chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine 1-Oxide; (1RS,2R)-2-[2-[(1R)-1-(4-Chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine 1-Oxide; [R-(R*,R*)]- 2-[2-[1-(4-Chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine 1-Oxide; Clemastine EP Impurity A
Hazard Statement
Causes serious eye irritation
Smiles
C[C@@](OCC[C@H]1CCC[N+]1(C)[O-])(c2ccccc2)c3ccc(Cl)cc3
Molecular Formula
C21 H26 Cl N O2
Molecular Weight
359.89
InChI
InChI=1S/C21H26ClNO2/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)25-16-14-20-9-6-15-23(20,2)24/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-,23?/m1/s1
Additionnal Information
IUPAC name: (2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-1-oxido-pyrrolidin-1-ium
Shipping Conditions
Dry Ice
Storage Conditions
-86°C

Chemical Information

Clemastine N-Oxide
CAS Number108825-05-4
PubChem CID131667511
IUPAC Name(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methyl-1-oxidopyrrolidin-1-ium
Molecular FormulaC21H26ClNO2
Molecular Weight359.9
XLogP4.5
Topological Polar Surface Area27.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count25
Formal Charge0
Complexity420
SMILES
C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCC[N+]3(C)[O-]
InChI
InChI=1S/C21H26ClNO2/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)25-16-14-20-9-6-15-23(20,2)24/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-,23?/m1/s1
InChIKey
PRZFEDGPQDFPLM-OJOWTSHBSA-N
Chemical Structure
2D Structure
2D structure of Clemastine N-Oxide
CAS: 108825-05-4
CID: 131667511
Formula: C21H26ClNO2
MW: 359.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight359.9
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass359.1652068
Monoisotopic Mass359.1652068
Topological Polar Surface Area27.3 Ų
Heavy Atom Count25
Formal Charge0
Complexity420
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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