(S,S)-(-)-2,2'-이소프로필리덴비스(4-TERT-BUTYL-2-OXAZOLINE)

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

HCID 688208

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 131833-93-7
표준 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
분자식: C17H30N2O2
평균 분자량: 294.4 g/mol
단동위원소 질량: 294.2307282

이름 및 식별자

우선 이름: 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
현지명: (S,S)-(-)-2,2'-이소프로필리덴비스(4-TERT-BUTYL-2-OXAZOLINE)
영어명: (S,S)-(-)-2,2'-Isopropylidenebis(4-tert-butyl-2-oxazoline)
분자식: C17H30N2O2
분자량: 294.43

이름 및 동의어

(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

이름 더 보기

(S,S)-(-)-2,2'-이소프로필리덴비스(4-TERT-BUTYL-2-OXAZOLINE)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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 4
극성 표면적: 43.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 21
형식 전하: 0
복잡도: 422

물리화학적 성질

녹는점: 89 · 89-91 °C(lit.)
끓는 점: 350.4 · 350.4±25.0 °C(Predicted)
밀도: 1.04 · 1.04±0.1 g/cm3(Predicted)
굴절률: -118 ° · -118 ° (C=1, CHCl3)
저장 조건: Inert atmosphere,Room Temperature
용해도: 2 O; · insol H2O; sol all common organic solvents
산도 계수 (pKa): 5.69 · 5.69±0.70(Predicted)
물리적 상태: 결정성 분말
색상: 흰색에서 밝은 노란색
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

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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

안전 데이터

wgk: 3
HS 번호: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Chiral 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.

제조 방법

(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.