(E) -Doxepin HCl

CAT: 1596-AR-D07678-06Size: 250 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-D07678-06Size:250 Units

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CAS Number

4698-39-9

Synonyms

(E) -3- (Dibenzo[b, e]oxepin-11 (6H) -ylidene) -N, N-dimethylpropan-1-amine, hydrochloride (1:1)

Molecular Formula

C19H21NO. HCl

Molecular Weight

279.39 36.46

API Name

Doxepin

Chemical Information

Doxepin Hydrochloride

Doxepin Hydrochloride is a dibenzooxazepine.

CAS Number	4698-39-9
PubChem CID	6419921
IUPAC Name	(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
Molecular Formula	C19H22ClNO
Molecular Weight	315.8
Topological Polar Surface Area	12.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	22
Formal Charge	0
Complexity	363

SMILES

CN(C)CC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31.Cl

InChI

InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11+;

InChIKey

MHNSPTUQQIYJOT-SJDTYFKWSA-N

Chemical Structure

2D Structure

CAS: 4698-39-9

CID: 6419921

Formula: C19H22ClNO

MW: 315.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	315.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	315.1389920
Monoisotopic Mass	315.1389920
Topological Polar Surface Area	12.5 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	363
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

Catalog	Name
AR-D02356-01	Doxepin HCl (Mixture of Z and E Isomer)
AR-D02341-01	Desmethyl Doxepin HCl
AR-D02340-01	Doxepin-d3 HCl
AR-D07675-01	Doxepin-d3 HCl (Mixture of Z and E Isomer)
AR-D07670-01	Doxepin-13C-d3 HCl
AR-D02354-01	Doxepin Impurity 2 HCl
AR-D07676-01	Doxepin Impurity 2 HCl
AR-D02351-01	Doxepin-13C-d3 HCl
AR-D07671-01	(E) -Doxepin-d6
AR-D02345-01	Doxepin EP Impurity C HCl