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Clemastine EP Impurity B

CAT: 1596-AR-C24177-01Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C24177-01Size:100 Units
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CAS Number
61771-18-4
Synonyms
4- (1- (4-Chlorophenyl) -1-phenylethoxy) -1-methylazepane; 4-[1- (4-Chlorophenyl) -1-phenylethoxy]hexahydro-1-methyl-1H-azepine; Clemastine EP Impurity B
Molecular Formula
C21H26ClNO
Molecular Weight
343.89
API Name
Clemastine

Chemical Information

4-[1-(4-Chlorophenyl)-1-phenylethoxy]-1-methylazepane
CAS Number61771-18-4
PubChem CID71392408
IUPAC Name4-[1-(4-chlorophenyl)-1-phenylethoxy]-1-methylazepane
Molecular FormulaC21H26ClNO
Molecular Weight343.9
XLogP5
Topological Polar Surface Area12.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity376
SMILES
CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OC3CCCN(CC3)C
InChI
InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-20-9-6-15-23(2)16-14-20/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3
InChIKey
HWYKTWVEFMQZJW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[1-(4-Chlorophenyl)-1-phenylethoxy]-1-methylazepane
CAS: 61771-18-4
CID: 71392408
Formula: C21H26ClNO
MW: 343.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight343.9
XLogP35
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass343.1702921
Monoisotopic Mass343.1702921
Topological Polar Surface Area12.5 Ų
Heavy Atom Count24
Formal Charge0
Complexity376
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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