(R,R)-2,6-ビス(4-イソプロピル-2-オキサゾリン-2-イル)ピリジン

(R,R)-2,6-Bis(4-isopropyl-2-oxazolin-2-yl)pyridine

HCID 688213

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 131864-67-0
標準SMILES: CC(C)[C@@H]1COC(c2cccc(C3=N[C@H](C(C)C)CO3)n2)=N1
InChIKey: CSGQGLBCAHGJDR-GJZGRUSLSA-N
分子式: C17H23N3O2
平均分子量: 301.4 g/mol
単同位体質量: 301.17902698

名称と識別子

優先名称: (R,R)-2,6-Bis(4-isopropyl-2-oxazolin-2-yl)pyridine
IUPAC: (4R)-4-propan-2-yl-2-[6-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-2-pyridinyl]-4,5-dihydro-1,3-oxazole
現地名: (R,R)-2,6-ビス(4-イソプロピル-2-オキサゾリン-2-イル)ピリジン
英語名: (R,R)-2,2'-(2,6-Pyridinediyl)bis(4-isopropyl-2-oxazoline)
分子式: C17H23N3O2
分子量: 301.38

名称と別名

(R,R)-2,6-Bis(4-isopropyl-2-oxazolin-2-yl)pyridineDTXSID40350834RefChem:407488DTXCID80301901624-758-2131864-67-02,6-bis((R)-4-isopropyl-4,5-dihydrooxazol-2-yl)pyridine(R,R)-i-Pr-pybox2,6-Bis[(4R)-(+)-isopropyl-2-oxazolin-2-yl]pyridinei-Pr-pybox, (R,R)-MFCD01321334(R,R)Isopropyl-pybox

名称をさらに表示

(R,R)-2,6-ビス(4-イソプロピル-2-オキサゾリン-2-イル)ピリジン(R,R)-2,2'-(2,6-ピリジンジイル)ビス(4-イソプロピル-2-オキサゾリン)2,6-ビス((R)-4-イソプロピル-4,5-ジヒドロオキサゾール-2-イル)ピリジン2,6-ビス[(4R)-イソプロピル-2-オキザゾリン-2-イル]ピリジン(+)-2,6-ビス[(4R)-4-(i-プロピル)-2-オキサゾリン-2-イル]ピリジン, 98+% (R)-(i-Pr)-pybox2,6-ビス[(4Ｒ)-イソプロピル-2-オキサゾリン-2-イル]ピリジン(R,R)-iPr-Pybox2,6-bis((4R)-(+)-isopropyl-2-oxazolin-2-yl)pyridi2,6-Bis[(4R)-4-isopropyl-2-oxazolin-2-yl]pyridine(R,R)-2,2'-(2,6-PYRIDINEDIYL)BIS(4-ISOPROPYL-2-OXAZOL(R,R)-2,6-Bis(4-isopropyl-2-oxazolin-2-yl)pyridine >(+)-2,6-Bis[(4R)-4-(i-propyl)-2-oxazolin-2-yl]pyridine2,6-Bis[(4R)-(+)-isopropyl-2-oxazolin-2-yl]pyridine 99%

UNII-7JMD4LB64Z(R,R)-i-Pr-pybox [MI]i-Pr-pybox, (R,R)-(+)-Pyridine, 2,6-bis[(4R)-4,5-dihydro-4-(1-methylethyl)-2-oxazolyl]-(4R)-4-propan-2-yl-2-[6-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyridin-2-yl]-4,5-dihydro-1,3-oxazole(R,R)-2,2'-(2,6-Pyridinediyl)bis(4-isopropyl-2-oxazoline)7JMD4LB64Z2,6-Bis((4R)-4-isopropyl-2-oxazolin-2-yl)pyridine

データベース識別子

CAS: 131864-67-0
PubChem CID: 688213
DTXSID: DTXSID40350834
ChEMBL: CHEMBL1906514
UNII: 7JMD4LB64Z
EC Number: 624-758-2
Nikkaji: J1.223.205E

物性

構造計算による物性

XLogP: 3.3
極性表面積: 56.1 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 4
重原子数: 22
形式電荷: 0
複雑度: 419

物理化学的性質

融点: 154 · 154-156 °C(lit.)
比旋光度: 118 ° · +118° (c 1.0, CH2Cl2)
沸点: 457.1 · 457.1±30.0 °C(Predicted)
比重(密度): 1.23 · 1.23±0.1 g/cm3(Predicted)
屈折率: 118 ° · 118 ° (C=1, CH2Cl2)
貯蔵温度: Inert atmosphere,Room Temperature
外見: 結晶
酸解離定数(Pka): 3.78 · 3.78±0.70(Predicted)
色: 白い
InChI: InChI=1S/C17H23N3O2/c1-10(2)14-8-21-16(19-14)12-6-5-7-13(18-12)17-20-15(9-22-17)11(3)4/h5-7,10-11,14-15H,8-9H2,1-4H3/t14-,15-/m0/s1
InChIKey: CSGQGLBCAHGJDR-GJZGRUSLSA-N
SMILES: C1(C2=N[C@H](C(C)C)CO2)=NC(C2=N[C@H](C(C)C)CO2)=CC=C1

化学的性質

化学的特性White powder

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 (97.5%): 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 40 reports by companies from 3 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. 2 (100%)；STOT SE 3 (97.5%)

安全データ

wgk: 3
hs_code: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
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C2 symmetric ligand for enantioselective catalysis. Easily forms bidentate coordination complexes due to the strong affinity of the oxazoline nitrogen for various metals.