(S,S)-(-)-2,2'-イソプロピリデンビス(4-tert-ブチル-2-オキサゾリン)

t-Bu-box, (S,S)-

HCID 688208

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 131833-93-7
標準SMILES: CC(C)(C1=N[C@@H](C(C)(C)C)CO1)C1=N[C@@H](C(C)(C)C)CO1
InChIKey: DPMGLJUMNRDNMX-VXGBXAGGSA-N
分子式: C17H30N2O2
平均分子量: 294.4 g/mol
単同位体質量: 294.2307282

名称と識別子

優先名称: t-Bu-box, (S,S)-
IUPAC: (4S)-4-tert-butyl-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole
現地名: (S,S)-(-)-2,2'-イソプロピリデンビス(4-tert-ブチル-2-オキサゾリン)
英語名: (S,S)-(-)-2,2'-Isopropylidenebis(4-tert-butyl-2-oxazoline)
分子式: C17H30N2O2
分子量: 294.43

名称と別名

(S,S)-(-)-2,2'-Isopropylidenebis(4-tert-butyl-2-oxazoline)t-Bu-box, (S,S)-(S,s)-t-bu-box2268A05V3VNSC 648469(S,S)-T-BUBOX(S,S)-T-BU-BOX [MI](S,S)-T-BUBOX, (-)-NSC-6484694-tert-Butyl-2-(1-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-1-methylethyl)-4,5-dihydro-1,3-oxazoleISOPROPYLIDENEBIS((4S)-4-TERT-BUTYL-2-OXAZOLINE)2,2-BIS((S)-4-TERT-BUTYL-2-OXAZOLIN-2-YL)PROPANE

名称をさらに表示

(S,S)-(-)-2,2'-イソプロピリデンビス(4-tert-ブチル-2-オキサゾリン)2,2'-イソプロピリデンビス[(4S)-4-t-ブチル-2-オキサゾリン](S,S)-(-)-2,2'-(ジメチルメチレン)ビス(4-tert-ブチル-2-オキサゾリン)(S,S)-(-)-2,2-ビス(4-tert-ブチル-2-オキサゾリン-2-イル)プロパン(S,S)-(-)-2,2'-イソプロピリデンビス-4-T-ブチル-2-オキサゾリン2,2′-イソプロピリデンビス[(4S)-4-TERT-ブチル-2-オキサゾリン]2,2′-(プロパン-2,2-ジイル)ビス(4-(tert-ブチル)-4,5-ジヒドロオキサゾール)4-tert-ブチル-2-[2-(4-tert-ブチル-4,5-ジヒドロ-1,3-オキサゾール-2-イル)プロパン-2-イル]-4,5-ジヒドロ-1,3-オキサゾール2,2′-イソプロピリデンビス(4-tert-ブチル-2-オキサゾリン)2,2'-ISOPROPYLIDENEBIS[(4S)-4-TERT-BUTYL-2-OXAZOLINE](S,S)-(-)-2,2(S,S)-(-)-2,2'Isopropylidenebisbutyloxazoline2,2-isopropylidenebis((4S)-4-tert-butyl-2-oxazol2,2-Bis[(4S)-4-tert-butyl-2-oxazolin-2-yl]propane2,2’-Isopropylidenebis[(S)-4-(tert-butyl)-2-oxazoline(S,S)-(-)-2,2-BIS(4-TERT-BUTYL-2-OXAZOLIN-2-YL)PROPANE2,2’-Isopropylidenebis[(S)-4-(tert-butyl)-2-oxazoline]

2,2-BIS(2-(4(S)-TERT-BUTYL-1,3-OXAZOLINYL))PROPANEOXAZOLE, 2,2'-(1-METHYLETHYLIDENE)BIS(4-(1,1-DIMETHYLETHYL)-4,5-DIHYDRO-, (4S,4'S)-2,2-Bis[2-[4(S)-tert-butyl-1,3-oxazolinyl]]propaneRefChem:890148631-344-5131833-93-7(4S,4'S)-2,2'-(Propane-2,2-diyl)bis(4-(tert-butyl)-4,5-dihydrooxazole)MFCD00192243

データベース識別子

CAS: 131833-93-7
PubChem CID: 688208
ChEMBL: CHEMBL2448587
UNII: 2268A05V3V
EC Number: 631-344-5
Nikkaji: J725.782A

物性

構造計算による物性

XLogP: 4
極性表面積: 43.2 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 21
形式電荷: 0
複雑度: 422

物理化学的性質

融点: 89 · 89-91 °C(lit.)
沸点: 350.4 · 350.4±25.0 °C(Predicted)
比重(密度): 1.04 · 1.04±0.1 g/cm3(Predicted)
屈折率: -118 ° · -118 ° (C=1, CHCl3)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: 2 O; · insol H2O; sol all common organic solvents
酸解離定数(Pka): 5.69 · 5.69±0.70(Predicted)
外見: 結晶性粉末
色: 白色～淡黄色
InChI: InChI=1S/C17H30N2O2/c1-15(2,3)11-9-20-13(18-11)17(7,8)14-19-12(10-21-14)16(4,5)6/h11-12H,9-10H2,1-8H3/t11-,12-/m1/s1
InChIKey: DPMGLJUMNRDNMX-VXGBXAGGSA-N
SMILES: C(C1=N[C@@H](C(C)(C)C)CO1)(C1=N[C@@H](C(C)(C)C)CO1)(C)C
CAS データベース: 131833 · 131833-93-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (97.6%)

安全データ

wgk: 3
hs_code: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用Chiral catalyst for asymmetric synthesis. C2 symmetric ligand for enantioselective catalysis. Easily forms bidentate coordination complexes due to the strong affinity of the oxazoline nitrogen for various metals.

用途不斉合成における配位子

調製方法

製造方法(S,S)-(-)-2,2'-ISOPROPYLIDENEBIS(4-TERT-BUTYL-2-OXAZOLINE) is readily prepared from chiral β-amino alcohols using standard methods for the synthesis of 2-oxazolines.