基本情報
- 標準SMILES
Cc1ncsc1CCCl- InChIKey
PCLITLDOTJTVDJ-UHFFFAOYSA-N- 分子式
- C6H8ClNS
- 平均分子量
- 161.65 g/mol
- 単同位体質量
- 161.00659794
概要
5-(2-chloroethyl)-4-methylthiazole is a member of thiazoles.
名称と識別子
- 優先名称
- Clomethiazole
- IUPAC
- 5-(2-chloroethyl)-4-methyl-1,3-thiazole
- 現地名
- クロメチアゾール
- 英語名
- Clomethiazole
- 分子式
- C6H8ClNS
- 分子量
- 161.65
名称と別名
名称をさらに表示
データベース識別子
- CAS
533-45-9- PubChem CID
- 10783
- DTXSID
DTXSID6022842- ChEMBL
CHEMBL315795- ChEBI
CHEBI:92875- UNII
- 0C5DBZ19HV
- EC Number
- 208-565-7
- Nikkaji
- J6.328B
物性
構造計算による物性
- XLogP
- 2.1
- 極性表面積
- 41.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 2
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 89.1
実験および物理化学的性質
Drugs
DEA NFLIS-Drug Category -> Depressants and Tranquilizers
Pharmaceuticals -> Hypnotics
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals -> Used in Switzerland
Pharmaceuticals
物理化学的性質
- 融点
- 127 · 127-128 °C
- 沸点
- 7 · bp7 92°
- 比重(密度)
- 425 · d425 1.233
- 屈折率
- 1.6 · 1.6000 (estimate)
- 貯蔵温度
- 2 · Inert atmosphere,2-8°C
- 溶解性
- クロロホルム(微量)、メタノール(微量)
- 酸解離定数(Pka)
- 3.2 · pKa 3.2 (Uncertain)
- 外見
- 油
- 色
- ペールイエロー
- CAS データベース
- 533 · 533-45-9(CAS DataBase Reference)
- NISTの化学物質情報
- Clomethiazole(533-45-9)
安全と法規制
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
毒性情報
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
CLOMETHIAZOLE
DILI Positive
DOI:10.1016/j.drudis.2019.09.022
安全データ
- hs_code
- 2934100090
化学と産業
薬理情報
ATC Code
N - Nervous system
QN - Nervous system
Mechanism of Action
clomethiazole interacts with the GABAA receptor complex. It inhibits the binding of [35S]butyl-bicyclophosphorothionate (TBPS), an effect indicative of GABAA receptor-channel activation, by increasing the rate of [35S]TBPS dissociation and decreasing the binding affinity. Gamma-aminobutyric acid (GABA), acting at GABAA receptors, is the main fast inhibitory neurotransmitter in mammalian central nervous system
MeSH Pharmacological Classification
Drugs used to prevent SEIZURES or reduce their severity.
Drugs used to induce drowsiness or sleep or to reduce psychological excitement or anxiety.
Drugs intended to prevent damage to the brain or spinal cord from ischemia, stroke, convulsions, or trauma. Some must be administered before the event, but others may be effective for some time after. They act by a variety of mechanisms, but often directly or indirectly minimize the damage produced by endogenous excitatory amino acids.
Substances that do not act as agonists or antagonists but do affect the GAMMA-AMINOBUTYRIC ACID receptor-ionophore complex. GABA-A receptors (RECEPTORS, GABA-A) appear to have at least three allosteric sites at which modulators act: a site at which BENZODIAZEPINES act by increasing the opening frequency of GAMMA-AMINOBUTYRIC ACID-activated chloride channels; a site at which BARBITURATES act to prolong the duration of channel opening; and a site at which some steroids may act. GENERAL ANESTHETICS probably act at least partly by potentiating GABAergic responses, but they are not included here.
用途と製造
応用分野
使用Hypnotic.
上流・下流製品情報
上流原料
サプライヤー50 社
関連反応
関連ノート
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