CAS 4504-96-5 Desmethyldoxepin hydrochloride, (E)- (HCID 6506545)

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Basic information

CAS: 4504-96-5
Standard SMILES: CNCC/C=C1\c2ccccc2COc2ccccc21.Cl
InChIKey: GNPPEZGJRSOKRE-QFHYWFJHSA-N
Molecular formula: C18H20ClNO
Average molar mass: 301.8 g/mol
Monoisotopic mass: 301.12334194

Overview

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Names & identifiers

Preferred name: Desmethyldoxepin hydrochloride, (E)-
IUPAC: (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride
English name: Doxepin Related Compound C (25 mg) ((E-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N-methylpropan-1-amine hydrochloride)
Molecular formula: C18H20ClNO
Molecular weight: 301.81

Names & synonyms

Desmethyldoxepin hydrochloride, (E)-UNII-4VQL417S2G4VQL417S2GDTXSID301963691-Propanamine, 3-dibenz(b,E)oxepin-11(6H)-ylidene-N-methyl-, hydrochloride (1:1), (3E)-1-Propanamine, 3-dibenz(b,E)oxepin-11(6H)-ylidene-N-methyl-, hydrochloride, (E)-1-Propanamine, 3-dibenz[b,e]oxepin-11(6H)-ylidene-N-methyl-, hydrochloride (1:1), (3E)-RefChem:132231DTXCID901188604504-96-5Nordoxepin (hydrochloride)N-Desmethyl (E)-Doxepin Hydrochloride

Show more names

Doxepin Impurity CDoxepin EP Impurity CDoxepin EP Impurity C HClDoxepin related coMpound CDoxepin Hydrochloride impurity CDoxepin Related Compound C USPRSDoxepin impurity 1 (hydrochloride)desmethyldoxepin hydrochloride saltDoxepin hydrochloride impurity C(EP)

Nordoxepin hydrochloride(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride(E)-3-(Dibenzo[b,e]oxepin-11(6H)-ylidene)-N-methylpropan-1-amine hydrochloride (Doxepin Impurity)3-(Dibenzo[b,e]oxepin-11(6H)-ylidene)-N-methylpropan-1-amine hydrochlorideN-Desmethyl(Z)-DoxepinHydrochloride1-Propanamine, 3-dibenz[b,e]oxepin-11(6H)-ylidene-N-methyl-, hydrochloride (1:1)(E)-3-(Dibenzo[b,e]oxepin-11(6H)-ylidene)-N-methylpropan-1-amine Hydrochloride (Desmethyldoxepin Hydrochloride)E-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N-methylpropan-1-amine hydrochloride; N-Desmethyl (E)-Doxepin Hydrochloride; Doxepin Related Compound C as Hydrochloride; Doxepin Hydrochloride Impurity C as Hydrochloride; Doxepin Impurity C as Hydrochloride

Properties

Computed structural properties

Topological polar surface area: 21.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 21
Formal charge: 0
Complexity: 338

Physicochemical properties

Melting point: 225 · 225-226.5 °C
storage temp.: Store at room temperature
Appearance: Off-white to light yellow Solid
Major Application: pharmaceutical (small molecule)
InChI: 1S/C18H19NO.ClH/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;1H/b16-10+;
InChIKey: GNPPEZGJRSOKRE-QFHYWFJHSA-N
SMILES: Cl.N(CC\C=C1\c2c(cccc2)OCc3c\1cccc3)C
FDA UNII: 4 VQL417S2G · 4VQL417S2G
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 264 · P264-P270-P301+P310-P405-P501
WGK Germany: 3 · WGK 3
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

Safety & regulation

Safety data

wgk: WGK 3
Signal word: Danger
Symbol(GHS): GHS06
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P264-P270-P301+P310-P405-P501

Chemistry & industry

Applications

UsesN-Desmethyl (E)-Doxepin Hydrochloride is an impurity of Doxepin Hydrochloride (D550000) used clinically to treat anxiety and depression. Doxepin is an antidepressant.

Suppliers34 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

上海策嵘生物科技有限公司[email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]

Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]

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