基本情報
- CAS
57265-65-3- 標準SMILES
Clc1ccc(C(c2ccc(Cl)cc2)n2cc[n+](CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1.[Cl-]- InChIKey
YGEIMSMISRCBFF-UHFFFAOYSA-M- 分子式
- C31H23Cl7N2O
- 平均分子量
- 687.7 g/mol
- 単同位体質量
- 683.963007
概要
Calmidazolium chloride is the organic choride salt of calmidazolium. It has a role as a calmodulin antagonist and an apoptosis inducer. It contains a calmidazolium.
名称と識別子
- 優先名称
- Calmidazolium Chloride
- IUPAC
- 1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium chloride
- 現地名
- 1-[ビス(4-クロロフェニル)メチル]-3-[2-(2,4-ジクロロフェニル)-2-[(2,4-ジクロロフェニル)メトキシ]エチル]-1H-イミダゾール-3-イウム·クロリド
- 英語名
- CALMIDAZOLIUM CHLORIDE
- 分子式
- C31H23Cl7N2O
- 分子量
- 687.69
名称と別名
calmidazolium chloride57265-65-38CQN259H2WR-24571DTXSID5010172591-(Bis(chlorophenyl)methyl)-3-(2,4-dichloro-beta-(2,4-dichlorobenzyloxy)phenethyl)imidazolinium chlorideRefChem:123008DTXCID001344324Calmidazolium (chloride)R 245711-(Bis(4-chlorophenyl)methyl)-3-(2-((2,4-dichlorobenzyl)oxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazol-3-ium chlorideMFCD00077679
名称をさらに表示
カルミダゾリウムクロリドカリミダゾリン1-[ビス(4-クロロフェニル)メチル]-3-[2-(2,4-ジクロロフェニル)-2-[(2,4-ジクロロフェニル)メトキシ]エチル]-1H-イミダゾール-3-イウム·クロリド塩化カルミダゾリウム1-[ビス(4-クロロフェニル)メチル]-3-[2-(2,4-ジクロロフェニル)-2-[(2,4-ジクロロフェニル)メトキシ]エチル]-1H-イミダゾール-3-イウム・クロリドCOMPOUND 48/80CALMIDAZOLIUMCalimidazolineCOMPOUND R24571R 24571 CHLORIDECalmidazolium chloriCalmidazolium chloride,99%CALMODULIN INHIBITOR R 24571
1-[bis(4-Chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-(2,4-dichlorobenzyloxy)ethyl]-1H-imidazolium chloride1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium;chlorideMLS002172477CHEMBL12088581-[Bis(4-chlorophenyl)methyl]-3-{2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl}-1H-imidazol-3-ium chlorideSMR001254103UNII-8CQN259H2WSR-01000075486
物性
構造計算による物性
- 極性表面積
- 18 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
- 9
- 重原子数
- 41
- 形式電荷
- 0
- 複雑度
- 742
物理化学的性質
- 融点
- 172 · 172-176 °C
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 100 mM · Soluble to 100 mM in DMSO and to 100 mM in ethanol
- 外見
- 個体
- 色
- 白い
- 水溶解度
- ジメチルスルホキシド、エタノールに可溶。メタノール、クロロホルム、プロピレングリコール。水に溶けません。
- BRN
- 6470244 · 6470244
- InChIKey
- YGEIMSMISRCBFF-UHFFFAOYSA-M
- SMILES
- [Cl-].Clc1ccc(cc1)C(c2ccc(Cl)cc2)[n+]3ccn(CC(OCc4ccc(Cl)cc4Cl)c5ccc(Cl)cc5Cl)c3
化学的性質
化学的特性white to off-white powder
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
安全データ
- F
- 3-8-10
- wgk
- 3
- rtecs
- Gk2402500
- ridadr
- UN 2811 6.1 / PGII
- hs_code
- 29332990
- safety_code
- 22-24/25
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
MeSH Pharmacological Classification
Compounds capable of relieving pain without the loss of CONSCIOUSNESS.
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
応用分野
使用Calmidazolium chloride is a small molecule CaM antagonist and calcium channel protein inhibitor. Calmidazolium chloride demonstrates noncompetitive inhibition of platelet and sarcoplasmic reticulum Ca2+-ATPase activity and shows inhibition of Ca2+transport activity in platelet microsomes. In HeLa cells, calmidazolium chloride stimulates a mechanism of cellular Ca2+influx distinct from store-operated Ca2+entry and unaccompanied by Ca2+store depletion, mobilizing stores and evoking a Ca2+signal through activation of phospholipase C. Calmidazolium chloride is described to inhibit constitutive nitric oxide synthase (NOS) activity without affecting inducible NOS in rat aorta. The dependence upon calmodulin of neuronal NOS (nNOS) in neuroblastoma N1E-115 cells was probed with calmidazolium chloride, where it was demonstrated to increase cGMP levels indirectly indicating an increase in NO output by nNOS. Calmidazolium chloride is also described to inhibit the activity of calmodulin N-methyltransferase.
一般的な説明Compound 48/80, is the condensation product of N-methyl p-methoxyphenethylamine and formaldehyde.
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