基本情報
- CAS
545395-94-6- 標準SMILES
CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1- InChIKey
GZTFUVZVLYUPRG-IZZDOVSWSA-N- 分子式
- C21H23NO3
- 平均分子量
- 337.4 g/mol
- 単同位体質量
- 337.1677936
概要
3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-propenamide is a secondary carboxamide and a member of cinnamamides.
名称と識別子
- 優先名称
- Amg-9810
- IUPAC
- (E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
- 現地名
- AMG-9810
- 英語名
- AMG 9810
- 分子式
- C21H23NO3
- 分子量
- 337.41
名称と別名
545395-94-6AMG9810AMG 9810AMG-9810182HIJ2D7F2E-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(1,1-dimethylethyl)phenyl]-2-Propenamide3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide(2E)-N-(2H,3H-BENZO(3,4-E)-1,4-DIOXAN-6-YL)-3-(4-(TERT-BUTYL)PHENYL)PROP-2-ENAMIDE2-PROPENAMIDE, N-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-(4-(1,1-DIMETHYLETHYL)PHENYL)-, (2E)-2E-N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(4-(1,1-dimethylethyl)phenyl)-2-propenamide2-Propenamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(1,1-dimethylethyl)phenyl]-, (2E)-RefChem:556947
名称をさらに表示
(E)-N-(2,3-ジヒドロ-1,4-ベンゾジオキシン-6-イル)-3-(4-tert-ブチルフェニル)アクリルアミド(2E)-3-(4-tert-ブチルフェニル)-N-(2,3-ジヒドロ-1,4-ベンゾジオキシン-6-イル)プロパ-2-エンアミド(E)-N-(2,3-ジヒドロ-1,4-ベンゾジオキシン-6-イル)-4-(tert-ブチル)シンナムアミド9810CS-2548AMG-9810 ，S6934AMG9810, 10 mM in DMSOAMG 9810 >=98% (HPLC), powder(2E)-N-(2，3-Dihydro-1，4-benzodiAMG 9810, TRPV1 receptor antagonist
物性
構造計算による物性
- XLogP
- 4.6
- 極性表面積
- 47.6 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 4
- 重原子数
- 25
- 形式電荷
- 0
- 複雑度
- 474
物理化学的性質
- 沸点
- 512.5 · 512.5±50.0 °C(Predicted)
- 比重(密度)
- 1.175 · 1.175±0.06 g/cm3(Predicted)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- 5 mg/mL · DMSO：>5mg/mL
- 外見
- 粉
- 酸解離定数(Pka)
- 12.22 · 12.22±0.20(Predicted)
- 色
- 白からベージュ
- InChI
- 1S/C21H23NO3/c1-21(2,3)16-7-4-15(5-8-16)6-11-20(23)22-17-9-10-18-19(14-17)25-13-12-24-18/h4-11,14H,12-13H2,1-3H3,(H,22,23)/b11-6+
- InChIKey
- GZTFUVZVLYUPRG-IZZDOVSWSA-N
- SMILES
- CC(C)(C)c1ccc(\C=C\C(=O)Nc2ccc3OCCOc3c2)cc1
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 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
Hazard Classes and CategoriesAcute Tox. 4 (100%)
安全データ
- wgk
- 3
- risk_code
- 22
- hazard_code
- Xn
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 4
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
説明AMG 9810 is a competitive antagonist of capsaicin activation of the vanilloid receptor 1 (TRPV1) (IC50s = 24.5 and 85.6 nM for human and rat, respectively). Additionally, it has been shown to compete with other modes of TRPV1 activation, including protons (IC50s = 92.7 and 294 nM for human and rat, respectively), heat (IC50s = 15.8 and 21 nM for human and rat, respectively), and the endogenous ligands: anandamide, N-arachidonyl dopamine (IC50s = 8.5 and 260 nM for human and rat, respectively), and oleoyldopamine. In a rat model of inflammatory pain induced by intraplantar injection of complete Freund’s adjuvant, 30-100 mg/kg AMG 9810 reverses thermal and mechanical hyperalgesia.
使用AMG 9810 is a competitive antagonist of capsaicin activation of the vanilloid receptor 1 (TRPV1) (IC50s = 24.5 and 85.6 nM for human and rat, respectively). Additionally, it has been shown to compete with other modes of TRPV1 activation, including protons (IC50s = 92.7 and 294 nM for human and rat, respectively), heat (IC50s = 15.8 and 21 nM for human and rat, respectively), and the endogenous ligands: anandamide, N-arachidonyl dopamine (IC50s = 8.5 and 260 nM for human and rat, respectively), and oleoyldopamine. In a rat model of inflammatory pain induced by intraplantar injection of complete Freund’s adjuvant, 30-100 mg/kg AMG 9810 reverses thermal and mechanical hyperalgesia.[Cayman Chemical]
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