(R,R)-2,2'-(2,6-피리딘디일)BIS(4-이소프로필-2-옥사졸린)

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

HCID 688213

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 131864-67-0
표준 SMILES: CC(C)[C@@H]1COC(c2cccc(C3=N[C@H](C(C)C)CO3)n2)=N1
InChIKey: CSGQGLBCAHGJDR-GJZGRUSLSA-N
분자식: C17H23N3O2
평균 분자량: 301.4 g/mol
단동위원소 질량: 301.17902698

이름 및 식별자

우선 이름: (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
현지명: (R,R)-2,2'-(2,6-피리딘디일)BIS(4-이소프로필-2-옥사졸린)
영어명: (R,R)-2,2'-(2,6-Pyridinediyl)bis(4-isopropyl-2-oxazoline)
분자식: C17H23N3O2
분자량: 301.38

이름 및 동의어

(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

이름 더 보기

(R,R)-2,2'-(2,6-피리딘디일)BIS(4-이소프로필-2-옥사졸린)(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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 56.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 22
형식 전하: 0
복잡도: 419

물리화학적 성질

녹는점: 154 · 154-156 °C(lit.)
끓는 점: 457.1 · 457.1±30.0 °C(Predicted)
밀도: 1.23 · 1.23±0.1 g/cm3(Predicted)
굴절률: 118 ° · 118 ° (C=1, CH2Cl2)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: 수정 같은
산도 계수 (pKa): 3.78 · 3.78±0.70(Predicted)
색상: 하얀색
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

화학적 성질

White powder

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 (97.5%): 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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.5%)

안전 데이터

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

화학 및 산업

응용 분야

용도C2 symmetric ligand for enantioselective catalysis. Easily forms bidentate coordination complexes due to the strong affinity of the oxazoline nitrogen for various metals.