Desmethyldoxepin hydrochloride, (E)-

HCID 6506545CAS 4504-96-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CNCC/C=C1\c2ccccc2COc2ccccc21.Cl
InChIKey: GNPPEZGJRSOKRE-QFHYWFJHSA-N
分子式: C18H20ClNO
平均分子量: 301.8 g/mol
単同位体質量: 301.12334194

概要

See other relationships...

名称と識別子

優先名称: Desmethyldoxepin hydrochloride, (E)-
IUPAC: (3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride
英語名: Doxepin Related Compound C (25 mg) ((E-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N-methylpropan-1-amine hydrochloride)
分子式: C18H20ClNO
分子量: 301.81

名称と別名

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

名称をさらに表示

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

データベース識別子

CAS: 4504-96-5
PubChem CID: 6506545
DTXSID: DTXSID30196369
UNII: 4VQL417S2G

物性

構造計算による物性

極性表面積: 21.3 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 21
形式電荷: 0
複雑度: 338

物理化学的性質

融点: 225 · 225-226.5 °C
貯蔵温度: Store at room temperature
主な用途: 医薬品（低分子化合物）
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

安全と法規制

安全データ

wgk: WGK 3
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

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