基本情報
- CAS
150639-33-1- 標準SMILES
N#C/C(C1=N[C@@H](c2ccccc2)CO1)=C1/N[C@@H](c2ccccc2)CO1- InChIKey
QVVGSAYHUSBCQV-DOGRUHBXSA-N- 分子式
- C20H17N3O2
- 平均分子量
- 331.4 g/mol
- 単同位体質量
- 331.13207679
名称と識別子
- 優先名称
- (alphaE,4S)-4,5-Dihydro-4-phenyl-alpha-[(4S)-4-phenyl-2-oxazolidinylidene]-2-oxazoleacetonitrile
- IUPAC
- (2E)-2-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-2-[(4S)-4-phenyl-1,3-oxazolidin-2-ylidene]acetonitrile
- 英語名
- (+)-(4S)-Phenyl-alpha-[(4S)-phenyloxazolidin-2-ylidene]-2-oxazoline-2-acetonitrile
- 分子式
- C20H17N3O2
- 分子量
- 331.37
名称と別名
178230-18-7(alphaE,4S)-4,5-Dihydro-4-phenyl-alpha-((4S)-4-phenyl-2-oxazolidinylidene)-2-oxazoleacetonitrile(alphaE,4S)-4,5-Dihydro-4-phenyl-alpha-[(4S)-4-phenyl-2-oxazolidinylidene]-2-oxazoleacetonitrileRefChem:209999(E)-2-((S)-4-Phenyl-4,5-dihydrooxazol-2-yl)-2-((S)-4-phenyloxazolidin-2-ylidene)acetonitrile2-((S)-4-Phenyl-4,5-dihydrooxazol-2-yl)-2-((S)-4-phenyloxazolidin-2-ylidene)acetonitrile150639-33-1SCHEMBL24277820(4S)-(+)-Phenyl-alpha-[(4S)-phenyloxazolidin-2-ylidene]-2-oxazoline-2-acetonitrileDTXSID0011235022-Oxazoleacetonitrile, 4,5-dihydro-4-phenyl-alpha-[(4S)-4-phenyl-2-oxazolidinylidene]-, (4S)-AS-76247
名称をさらに表示
(4S)-(+)-Phenyl-α2-((S)-4-Phenyl-4,5-dihydrooxazol-2-yl)-2-((S)-4-phenylox(S,S)-4-phe-A-(4-phe.oxazolidin-ylidene) -oxazoline-acetonit.-[(4S)-phenyloxazolidin-2-ylidene]-2-oxazoline-2-acetonitrile(s,s)-4-phenyl-α-(4-phenyloxazolidin-2-ylidene)-2-oxazoline-2-acetonitrile(s,s)-4-phenyl-α-(4-phenyloxazolidin-2-ylidene)-2-oxazoline-2-acetonitrile
物性
構造計算による物性
- XLogP
- 3.1
- 極性表面積
- 66.6 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 3
- 重原子数
- 25
- 形式電荷
- 0
- 複雑度
- 591
物理化学的性質
- 融点
- 146 · 146-148 °C(lit.)
- 沸点
- 457.5 · 457.5±45.0 °C(Predicted)
- 比重(密度)
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- 貯蔵温度
- 2 · 2-8°C
- 外見
- solid
- 酸解離定数(Pka)
- 3.3 · 3.30±0.70(Predicted)
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)
Aggregated GHS information provided per 38 reports by companies from 1 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 CategoriesSkin Irrit. 2 (100%)
安全データ
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
化学と産業
応用分野
使用Ligand for enantioselective catalysis. Easily forms bidentate coordination complexes due to the strong affinity of the oxazoline nitrogen for various metals.
一般的な説明(4S)-(+)-Phenyl-α-[(4S)-phenyloxazolidin-2-ylidene]-2-oxazoline-2-acetonitrile is a C2-symmetric chiral bisoxazoline (BOX) ligand.
サプライヤー23 社
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海钰康生物科技有限公司18939844854 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Alfa Chemistry1-516-6625404 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
江西弗莱医药科技有限公司15870833005 · [email protected]
天津凯慕化学科技有限公司13116033142 13116033142 · [email protected]
関連反応
39 件
化合物ノート
読み込み中…