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(Z) -Desmethyldoxepin

CAT: 1459-CS-O-16463Size: 1 EachDry Ice: NoHazardous: No
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Description
(Z) -Desmethyldoxepin is listed under Metabolite and is intended for analytical research, quality control and pharmaceutical reference standard applications. It is associated with Doxepin. The product is supplied by Clearsynth under CAT No. CS-O-16463. Clearsynth provides this compound for research and analytical use, with product information including CAS number, molecular formula, molecular weight and product enquiry details.
Overview
Useful research chemical for a range of applications.
CAS Number
58534-46-6
Synonyms
(Z) -Desmethyldoxepin
Molecular Formula
C 18 H 19 NO
Molecular Weight
265.36
Additionnal Information
(Z) -Desmethyldoxepin is supplied with detailed characterization data compliant with regulatory guideline. (Z) -Desmethyldoxepin can be used for analytical method development, method validation (AMV), Quality Control (QC) application for Abbreviated New Drug Application (ANDA), or during commercial production of Doxepin.
Storage Conditions
Refer MSDS for complete information.
Applications Notes
Useful research chemical for a range of applications.
HSN Code
38229010
Hazard Compound
Refer MSDS for complete information.

Chemical Information

(3Z)-3-Dibenz(b,e)oxepin-11(6H)-ylidene-N-methyl-1-propanamine

Desmethyldoxepin is a dibenzooxepine resulting from the demethylation of the antidepressant doxepin. It is the active metabolite of doxepin. It has a role as an antidepressant and a drug metabolite. It is a cyclic ether, a dibenzooxepine and a secondary amino compound.

CAS Number58534-46-6
PubChem CID5353833
IUPAC Name(3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine
Molecular FormulaC18H19NO
Molecular Weight265.3
XLogP3.8
Topological Polar Surface Area21.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity338
SMILES
CNCC/C=C\1/C2=CC=CC=C2COC3=CC=CC=C31
InChI
InChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10-
InChIKey
HVKCEFHNSNZIHO-YBEGLDIGSA-N
Chemical Structure
2D Structure
2D structure of (3Z)-3-Dibenz(b,e)oxepin-11(6H)-ylidene-N-methyl-1-propanamine
CAS: 58534-46-6
CID: 5353833
Formula: C18H19NO
MW: 265.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight265.3
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass265.146664230
Monoisotopic Mass265.146664230
Topological Polar Surface Area21.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity338
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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