N,N-ジメチル-3-[[(E)-6,11-ジヒドロジベンゾ[b,e]オキセピン]-11-イリデン]プロピルアミン·塩酸塩

N,N-ジメチル-3-[[(E)-6,11-ジヒドロジベンゾ[b,e]オキセピン]-11-イリデン]プロピルアミン·塩酸塩 · (E)-ドキセピン塩酸塩 · (E)-Doxepin HCl · Doxepin Impurity 6 · (E)-Doxepin hydrochloride · (3E)-3-Dibenzo[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine HCl · (3E)-3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-1-Propanamine hydrochloride (1:1) · 1-Propanamine, 3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-, hydrochloride (1:1), (3E)-

https://huagongshe.com/ja/chemical/6419921

N,N-ジメチル-3-[[(E)-6,11-ジヒドロジベンゾ[b,e]オキセピン]-11-イリデン]プロピルアミン·塩酸塩の分子構造式

識別子と物理属性

CAS No.	1229-29-4
分子式	C19H22ClNO
平均分子量	315.8 g/mol
単同位体質量	315.138992 g/mol
SMILES	CN(C)CC/C=C1\c2ccccc2COc2ccccc21.Cl
InChIKey	MHNSPTUQQIYJOT-SJDTYFKWSA-N
PubChem CID	6419921
ChEMBL	CHEMBL1200462
ChEBI	CHEBI:4711
EC No.	214-966-8
DTXSID	DTXSID8045145
現地名	N,N-ジメチル-3-[[(E)-6,11-ジヒドロジベンゾ[b,e]オキセピン]-11-イリデン]プロピルアミン·塩酸塩

化学・物理的性質

極性表面積	12.5
水素結合供与体数	1
水素結合受容体数	2
回転可能結合数	3
重原子数	22
形式電荷	0
複雑度	363
Human Drugs	FDA approved drugs -> Active ingredient
Collision Cross Section	163.5 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]
融点	192-193 °C
溶解度	Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
外観・状態	Solid
色	White to Off-White
安定性	Hygroscopic

安全性と法規制

GHS 分類	This chemical does not meet GHS hazard criteria for 2.1% (1 of 48) of reports.DangerH301 (97.9%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory.
規制情報	Doxepin Hydrochloride: Does not have an individual approval but may be used under an appropriate group standard
その他の安全情報	IMAP assessments - 1-Propanamine, 3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-, hydrochloride: Human health tier I assessment
Hazard Classes and Categories	Acute Tox. 3 (97.9%)
Treatment	Obtain an ECG and immediately initiate cardiac monitoring. Protect the patient's airway, establish an intravenous line and initiate gastric decontamination. A minimum of six hours of observation with cardiac monitoring and observation for signs of CNS or respiratory depression, hypotension, cardiac dysrhythmias and/or conduction blocks, and seizures is strongly advised. If signs of toxicity occur at any time during this period, extended monitoring is recommended. (L1712)
健康影響	hypotension, postural collapse (if patient arises too fast from lying/sitting position to standing), arrhythmias (sinus-tachycardia, bradycardia, av-blockade). Allergic/toxic effetcs also include skin rash, photosensitivity, liver damage of the cholostatic type (rarely), hepatitis (extremely rare), leuko- or thrombopenia (rarely), agranulocytosis (very rarely), hypoplastic anemia (rarely). [Wikipedia]
暴露経路	Well-absorbed from the GI tract. Peak plasma concentrations occur within 2 hours of oral administration.
毒性の概要	The mechanism of action of doxepin is not completely understood. It is thought that like amitriptyline, doxepin enhances the actions of norepinephrine and serotonin by blocking their reuptake at the neuronal membrane. However, doxepin weakly inhibits the reuptake of dopamine. Doxepin may also act on histamine H<sub>1</sub>-receptors, resulting in sedative effects, and &beta-adrenergic receptors. It is also an antagonist of 5-hydroxytryptamine (serotonin) receptors, alpha-1 adrenergic receptor, and muscarinic cholinergic receptors.
Signs and Symptoms	Cardiac dysrhythmias, severe hypotension, convulsions, and CNS depression, including coma. Changes in the electrocardiogram, particularly in QRS axis or width, are clinically significant indicators of tricyclic antidepressant toxicity.
Carcinogen Classification	No indication of carcinogenicity to humans (not listed by IARC).
Drug Induced Liver Injury	Drug Induced Liver Injury Rank (DILIrank 2.0)Doxepin hydrochloridevLess-DILI-concern4Adverse reactionsDOI:10.1016/j.drudis.2016.02.015
Toxicity Data	LD50: 26 mg/kg (Intravenous, Mouse) (A308) LD50: 16 mg/kg (Intravenous, Rat) (A308)