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Doxepin Hydrochloride

CAT: 0572-TRC-D550000-5GSize: 5 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-D550000-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1229-29-4
Synonyms
Doxepin Hydrochloride; 3-Dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine hydrochloride; Dibenz[b,e]oxepin, 1-propanamine deriv.; Adapin; Aponal; Curatin; Doxepin hydrochloride; Doxepine hydrochloride; P 3693A; Quitaxon; Sinequan; Sinequin; N,N-Dimethyldibenz[b,e]oxepin-Delta11(6H),gamma-propylamine hydrochloride
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
Cl.CN(C)CC\C=C\1/c2ccccc2COc3ccccc13
Molecular Formula
C19 H21 N O . Cl H
Molecular Weight
315.84
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+;
Additionnal Information
IUPAC name: (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Doxepin Hydrochloride

Doxepin Hydrochloride is a dibenzooxazepine.

CAS Number1229-29-4
PubChem CID6419921
IUPAC Name(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine;hydrochloride
Molecular FormulaC19H22ClNO
Molecular Weight315.8
Topological Polar Surface Area12.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity363
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
2D structure of Doxepin Hydrochloride
CAS: 1229-29-4
CID: 6419921
Formula: C19H22ClNO
MW: 315.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight315.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass315.1389920
Monoisotopic Mass315.1389920
Topological Polar Surface Area12.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity363
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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