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Doxepin N-Oxide

CAT: 0572-TRC-D550010-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D550010-50MGSize:50 mg
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CAS Number
22684-91-9
Synonyms
3-Dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine N-Oxide; N,N-Diethyldibenz[b,d]oxepin-11(6H),α-propylamine N-Oxide;
Hazard Statement
Harmful if swallowed
Smiles
O=N(C)(C)CC/C=C1C2=C(C=CC=C2)OCC3=C/1C=CC=C3
Molecular Formula
C19H21NO2
Molecular Weight
295.38
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Doxepin N-Oxide

Doxepin N-oxide is a dibenzooxazepine.

CAS Number22684-91-9
PubChem CID100995277
IUPAC Name(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine oxide
Molecular FormulaC19H21NO2
Molecular Weight295.4
XLogP3.7
Topological Polar Surface Area27.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity404
SMILES
C[N+](C)(CC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31)[O-]
InChI
InChI=1S/C19H21NO2/c1-20(2,21)13-7-11-17-16-9-4-3-8-15(16)14-22-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+
InChIKey
QJCSDPQQGVJGQY-GZTJUZNOSA-N
Chemical Structure
2D Structure
2D structure of Doxepin N-Oxide
CAS: 22684-91-9
CID: 100995277
Formula: C19H21NO2
MW: 295.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight295.4
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass295.157228913
Monoisotopic Mass295.157228913
Topological Polar Surface Area27.3 Ų
Heavy Atom Count22
Formal Charge0
Complexity404
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS6015594-01Doxepin N-Oxide
CS-O-10338Doxepin N-Oxide Impurity
AR-D02350-01Doxepin N-Oxide (Mixture of Z and E Isomers)
458805-01N-Desmethyl N-Ethyl Doxepin
CS-EO-01251N-Desmethyl N-Nitroso Doxepin
163961Doxepin-N-β-D-Glucuronide
458796N-Desmethyl Doxepin-13C3
458806-01N-Desmethyl N-Ethyl Doxepin-d3
CS-T-46893(E) -N-Acetyl-N-desmethyl Doxepin
271744-01(E) -N-Desmethyl-N-formyl doxepin

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