CAS 160191-65-1 (4S,4'S)-(-)-2,2'-(3-Pentylidene)bis(4-isopropyloxazoline) (HCID 10880944)

基本情報

CAS: 160191-65-1
標準SMILES: CCC(CC)(C1=N[C@@H](C(C)C)CO1)C1=N[C@@H](C(C)C)CO1
InChIKey: PIJFQTUSLZLNOP-ZIAGYGMSSA-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: (4S,4'S)-(-)-2,2'-(3-Pentylidene)bis(4-isopropyloxazoline)
IUPAC: (4S)-4-propan-2-yl-2-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl]-4,5-dihydro-1,3-oxazole
現地名: (4S,4'S)-(-)-2,2'-(3-ペンチリデン)ビス(4-イソプロピルオキサゾリン)
英語名: (4S 4'S)-(-)-2 2'-(3-PENTYLIDENE)BIS(4-&
分子式: C17H30N2O2
分子量: 294.43

名称と別名

160191-65-1(4S,4'S)-(-)-2,2'-(3-Pentylidene)bis(4-isopropyloxazoline)DTXSID20446981RefChem:209264DTXCID60397802621-480-3MFCD03427142(4S,4'S)-(-)-2 2'-(3-PEntylidene)bis(4-isopropyloxazoline)(4S,4'S)-2,2'-(Pentane-3,3-diyl)bis(4-isopropyl-4,5-dihydrooxazole)(4S,4'S)-2 2'-(3-Pentylidene)bis(4-isopropyloxazoline)(4S)-4-propan-2-yl-2-[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pentan-3-yl]-4,5-dihydro-1,3-oxazoleOxazole, 2,2'-(1-ethylpropylidene)bis[4,5-dihydro-4-(1-methylethyl)-, (4S,4'S)-

名称をさらに表示

(4S,4'S)-(-)-2,2'-(3-ペンチリデン)ビス(4-イソプロピルオキサゾリン)(4S 4'S)-(-)-2 2'-(3-PENTYLIDENE)BIS(4-&(4S,4μS)-(-)-2,2μ-(1-Ethylpropylidene)bis(4,5-dihydro-4-is...(4S,4'S)-2,2'-(pentane-3,3-diyl)bis(4-isopropyl-4,5-dihydroazole)(4S,4′S)-(?)-2,2′-(3-Pentylidene)bis(4-isopropyloxazoline)(4S,4'S)- 2,2'-(1-ethylpropylidene)bis[4,5-dihydro-4-(1-methylethyl)-Oxazole(4S,4'S)-2,2'-(Pentane-3,3-diyl)bis(4-isopropyl-4,5-dihydrooxazole) - [P89999]

物性

構造計算による物性

XLogP: 3.9
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: 6
重原子数: 21
形式電荷: 0
複雑度: 387

物理化学的性質

沸点: 120 °C/0.001 · 120 °C/0.001 mmHg (lit.)
比重(密度): 1.002 g/mL · 1.002 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.4710(lit.)
闪点: 180 °F · 180 °F
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 5.51 · 5.51±0.70(Predicted)
InChI: 1S/C17H30N2O2/c1-7-17(8-2,15-18-13(9-20-15)11(3)4)16-19-14(10-21-16)12(5)6/h11-14H,7-10H2,1-6H3/t13-,14-/m1/s1
InChIKey: PIJFQTUSLZLNOP-ZIAGYGMSSA-N
SMILES: CCC(CC)(C1=N[C@H](CO1)C(C)C)C2=N[C@H](CO2)C(C)C

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 (100%): 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 39 reports by companies from 2 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 (100%)

安全データ

wgk: 3
ridadr: NA 1993 / PGIII
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: 10 - Combustible liquids

化学と産業

応用分野 · 1 件

使用(4S,4′S)-()-2,2′-(3-Pentylidene)bis(4-isopropyloxazoline) is a bisoxazoline that can be used as a ligand:To prepare [11C]carboxylic acids, [11C]esters and [11C]amides using boronic acid esters and 11CO2.In one of the key synthetic steps for the total synthesis of tatanan A and 3-epi-tatanan A.To prepare copper(I) complex and used in a mass spectrometric method to study its chiral selectivity with different substrates.