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Doxepin-d3 Hydrochloride

CAT: 0572-TRC-D550002-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D550002-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
347840-07-7
Synonyms
Doxepin-D3 Hydrochloride (cis/trans); 3-Dibenz[b,e]oxepin-11(6H)-ylidene-N-methyl-N-(methyl-d3)-1-propanamine hydrochloride
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
Cl.[2H]C([2H])([2H])N(C)CCC=C1c2ccccc2COc3ccccc13
Molecular Formula
C19 2H3 H18 N O . Cl H
Molecular Weight
318.86
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/i1D3;
Additionnal Information
IUPAC name: 3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methyl-N-(trideuteriomethyl)propan-1-amine;hydrochloride
Shipping Conditions
Dry Pack
Storage Conditions
-20°C

Chemical Information

Doxepin-d3 Hydrochloride
CAS Number347840-07-7
PubChem CID71433754
IUPAC Name3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methyl-N-(trideuteriomethyl)propan-1-amine;hydrochloride
Molecular FormulaC19H22ClNO
Molecular Weight318.9
Topological Polar Surface Area12.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity363
SMILES
[2H]C([2H])([2H])N(C)CCC=C1C2=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/i1D3;
InChIKey
MHNSPTUQQIYJOT-NIIDSAIPSA-N
Chemical Structure
2D Structure
2D structure of Doxepin-d3 Hydrochloride
CAS: 347840-07-7
CID: 71433754
Formula: C19H22ClNO
MW: 318.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight318.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass318.1578223
Monoisotopic Mass318.1578223
Topological Polar Surface Area12.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity363
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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