기본 정보
- CAS
160191-65-1- 표준 SMILES
CCC(CC)(C1=N[C@@H](C(C)C)CO1)C1=N[C@@H](C(C)C)CO1- InChIKey
PIJFQTUSLZLNOP-ZIAGYGMSSA-N- 분자식
- C17H30N2O2
- 평균 분자량
- 294.4 g/mol
- 단동위원소 질량
- 294.2307282
이름 및 식별자
- 우선 이름
- (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
- 영어명
- (4S 4'S)-(-)-2 2'-(3-PENTYLIDENE)BIS(4-&
- 분자식
- C17H30N2O2
- 분자량
- 294.43
이름 및 동의어
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)-
이름 더 보기
(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][S-(R*,R*)]-(-)-2,2μ-(1-Ethylpropylidene)bis(4,5-dihydro-4-isopropyloxazole), (4S,4μS)-(-)-2,2μ-(1-Ethylpropylidene)bis(4,5-dihydro-4-isopropyloxazole)
물성
구조 계산 물성
- XLogP
- 3.9
- 극성 표면적
- 43.2 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 21
- 형식 전하
- 0
- 복잡도
- 387
물리화학적 성질
- 끓는 점
- 120 °C/0.001 · 120 °C/0.001 mmHg (lit.)
- 밀도
- 1.002 g/mL · 1.002 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.4710(lit.)
- 인화점
- 180 °F · 180 °F
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 산도 계수 (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
안전 및 규제
GHS 분류
GHS Classification
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.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
안전 데이터
- wgk
- 3
- ridadr
- NA 1993 / PGIII
- 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
- 10 - Combustible liquids
화학 및 산업
응용 분야
용도(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.
상·하류 제품 정보
상류 원료
공급사31 곳
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
南京哈柏医药科技有限公司13376080562 13376090521 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
天津狄克特科技有限公司22-58627059 13920586291 · [email protected]
Aceschem Inc.
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