基本情報
- CAS
852913-16-7- 標準SMILES
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12- InChIKey
IQMKPBFOEWWDIQ-FRSFCCSCSA-N- 分子式
- C29H28F6N4OS
- 平均分子量
- 594.6 g/mol
- 単同位体質量
- 594.18880168
名称と識別子
- 優先名称
- 1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-((2S,4S,5R)-5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)-(6-methoxyquinolin-4-yl)methyl)thiourea
- IUPAC
- 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea
- 英語名
- Epi-N-Quinyl-N’-bis(3,5-trifluoromethyl) phenylthiourea
- 分子式
- C29H28F6N4OS
- 分子量
- 594.62
名称と別名
DTXSID204697761-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiourea1-(3,5-bis(trifluoromethyl)phenyl)-3-((S)-((2S,4S,5R)-5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)-(6-methoxyquinolin-4-yl)methyl)thioureaRefChem:1054106DTXCID70420594852913-16-7N-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]-N'-[(8A,9S)-6'-METHOXY-9-CINCHONANYL]THIOUREAMFCD168756701-[3,5-bis(trifluoromethyl)phenyl]-3-[(S)-[(1S,2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methyl]thiourea1-(3,5-Bis(trifluoromethyl)phenyl)-3-((S)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)thiourea9-(3-(3,5-Bis(trifluoromethyl)phenyl)thioureido)-(epi-quinine)AS-53275
名称をさらに表示
Epi-N-Quinyl-N’-bis(3,5-trifluoromethyl) phenylthioureaN-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(8a,9S)-6'-methoxy-9-...N-[3,5-Bis(trifluoromethyl)phenyl]-N'-[(8α,9S)-6'-methoxycinchonan-9-yl]thiourea
物性
構造計算による物性
- XLogP
- 6.6
- 極性表面積
- 81.5 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 10
- 回転可能結合数
- 6
- 重原子数
- 41
- 形式電荷
- 0
- 複雑度
- 912
物理化学的性質
- 融点
- 108 · 108-110 °C
- 沸点
- 598.2 · 598.2±60.0 °C(Predicted)
- 比重(密度)
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- 貯蔵温度
- 2 · 2-8°C, protect from light, stored under nitrogen
- 酸解離定数(Pka)
- 11.39 · 11.39±0.70(Predicted)
- 外見
- lumps
- InChIKey
- IQMKPBFOEWWDIQ-FRSFCCSCSA-N
- SMILES
- COc1ccc2nccc([C@H](NC(=S)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C4CC5CCN4C[C@@H]5C=C)c2c1
化学的性質
化学的特性Solid
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]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 3 (100%)
安全データ
- wgk
- WGK 3
- ridadr
- UN 2811 6.1 / PGIII
- hs_code
- 29339900
- risk_code
- 25
- hazard_code
- T
- safety_code
- 45
- Hazard Classifications
- Acute Tox. 3 Oral
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
化学と産業
応用分野
使用N-[3,5-Bis(trifluoromethyl)phenyl]-N′-[(8a,9S)-6′-methoxy-9-cinchonanyl]thiourea is a bifunctional cinchona organocatalyst, which can be used to synthesize: Stereoselective diaryl(nitro)butanone via enantioselective Michael addition of nitromethane to chalcones. Enantioselective β-amino acids via asymmetric Mannich reaction of malonates with aryl and alkyl imines. The synthesis of 3-indolylmethanamines by the reaction of indoles with imines via asymmetric Friedel-Crafts reaction. The enantioselective conjugate addition of active methylene compounds to enones to obtain the corresponding addition products.
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Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
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北京绿百草科技发展有限公司010-61136123 · [email protected]
南京药石科技股份有限公司
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