基本情報
- CAS
37148-27-9- 標準SMILES
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1- InChIKey
STJMRWALKKWQGH-UHFFFAOYSA-N- 分子式
- C12H18Cl2N2O
- 平均分子量
- 277.19 g/mol
- 単同位体質量
- 276.0796186
概要
Clenbuterol is a substituted aniline that is 2,6-dichloroaniline in which the hydrogen at position 4 has been replaced by a 2-(tert-butylamino)-1-hydroxyethyl group. It has a role as a beta-adrenergic agonist, a bronchodilator agent and a sympathomimetic agent. It is an amino alcohol, a dichlorobenzene, a member of ethanolamines, a substituted aniline, a primary arylamine and a secondary amino compound. It is a conjugate base of a clenbuterol(1+).
名称と識別子
- 優先名称
- Clenbuterol
- IUPAC
- 1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol
- 現地名
- クレンブテロール
- 英語名
- CLENBUTEROL
- 分子式
- C12H18Cl2N2O
- 分子量
- 277.19
名称と別名
clenbuterol37148-27-9PlanipartClenbuterolumContraspasminNAB 365(+-)-clenbuterolDTXSID7022833XTZ6AXU7KN1-(4-Amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol4-Amino-3,5-dichloro-alpha-(((1,1-dimethylethyl)amino)methyl)benzenemethanolNSC-758633
名称をさらに表示
(±)-クレンブテロール4-アミノ-3,5-ジクロロ-α-[[(1,1-ジメチルエチル)アミノ]メチル]ベンゼンメタノールrac-(R*)-4-アミノ-3,5-ジクロロ-α-[(tert-ブチルアミノ)メチル]ベンゼンメタノールrac-(R*)-4-アミノ-α-[(tert-ブチルアミノ)メチル]-3,5-ジクロロベンゼンメタノール4-アミノ-3,5-ジクロロ-α-[(tert-ブチルアミノ)メチル]ベンゼンメタノール4-アミノ-α-[(tert-ブチルアミノ)メチル]-3,5-ジクロロベンゼンメタノールクレンブテロールクレンブテロール標準品クレンブテロルclenbuteroCarophyll YellowjialisuhuangBenzenemethanol, 4-amino-3,5-dichloro-.alpha.-(1,1-dimethylethyl)aminomethyl-MonoreP 5369MonoresPowerfui V1
DTXCID9028331-(4-Amino-3,5-dichloro-phenyl)-2-tert-butylamino-ethanolCHEBI:174690BENZENEMETHANOL, 4-AMINO-3,5-DICHLORO-alpha-(((1,1-DIMETHYLETHYL)AMINO)METHYL)-clenbuteroloSpiropent miteRefChem:56552R03AC14
物性
構造計算による物性
- XLogP
- 2.2
- 極性表面積
- 58.3 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 3
- 回転可能結合数
- 4
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 233
実験および物理化学的性質
Solubility1.12e-01 g/L
Human DrugsPharmaceuticals
Melting Point174-175.5
Physical DescriptionSolid
Collision Cross Section
163.7 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated]
159.2 Ų [M+H]+ [CCS Type: TW]
162.98 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
165.6 Ų [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]
164.81 Ų [M+H]+
物理化学的性質
- 沸点
- 404.9 · 404.9±40.0 °C(Predicted)
- 比重(密度)
- 1.42 g/cm3 · 1.42 g/cm3
- 貯蔵温度
- 0 · 0-6°C
- 酸解離定数(Pka)
- 13.29 · 13.29±0.20(Predicted)
- InChI
- InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
- InChIKey
- STJMRWALKKWQGH-UHFFFAOYSA-N
- SMILES
- C(C1C=C(Cl)C(N)=C(Cl)C=1)(O)CNC(C)(C)C
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationClenbuterol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationIMAP assessments - Benzenemethanol, 4-amino-3,5-dichloro-.alpha.-[[(1,1-dimethylethyl)amino]methyl]-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 3 (100%)
安全データ
- ridadr
- 3249
- 毒性
- mouse,LD50,intravenous,27600ug/kg (27.6mg/kg),Arzneimittel-Forschung. Drug Research. Vol. 22, Pg. 869, 1972.
- hs_code
- 29221990
- hazard_class
- 6.1(b)
- packing_group
- III
化学と産業
薬理情報
ATC Code
R - Respiratory system
R - Respiratory system
QR - Respiratory system
QR - Respiratory system
QG - Genito urinary system and sex hormones
Pharmacodynamics
Clenbuterol is a substituted phenylaminoethanol that has beta-2 adrenomimetic properties at very low doses. It is used as a bronchodilator in asthma. Although approved for use in some countries, as of fall, 2006, clenbuterol is not an ingredient of any therapeutic drug approved by the U.S. Food and Drug Administration.
Mechanism of Action
Clenbuterol is a Beta(2) agonist similar in some structural respects to salbutamol. Agonism of the beta(2) receptor stimulates adenylyl cyclase activity which ultimately leads to downstream effects of smooth muscle relaxation in the bronchioles.
Biological Half-Life36-39 hours
MeSH Pharmacological Classification
Drugs that selectively bind to and activate beta-adrenergic receptors.
Agents that cause an increase in the expansion of a bronchus or bronchial tubes.
Drugs that mimic the effects of stimulating postganglionic adrenergic sympathetic nerves. Included here are drugs that directly stimulate adrenergic receptors and drugs that act indirectly by provoking the release of adrenergic transmitters.
Absorption, Distribution and Excretion89-98% orally
Cellular LocationsExtracellular
用途と製造
Use Classification
Veterinary Drug -> ADRENOCEPTOR_AGONIST -> JECFA Functional Classes
関連反応
16 件
化合物ノート
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