(1H-인돌-3-일)(2,2,3,3-테트라메틸시클로프로필)메탄온

(1H-인돌-3-일)(2,2,3,3-테트라메틸시클로프로필)메탄온
(1H-인돌-3-일)(2,2,3,3-테트라메틸시클로프로필)메탄온 구조식 이미지
카스 번호:
895152-66-6
한글명:
(1H-인돌-3-일)(2,2,3,3-테트라메틸시클로프로필)메탄온
동의어(한글):
(1H-인돌-3-일)(2,2,3,3-테트라메틸시클로프로필)메탄온
상품명:
(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
동의어(영문):
UR-144 Impurity 3;tert-butyl 4-acetoxy-octahydroindole-1-carboxylate;(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone;Methanone, 1H-indol-3-yl(2,2,3,3-tetramethylcyclopropyl)-
CBNumber:
CB72490299
분자식:
C16H19NO
포뮬러 무게:
241.33
MOL 파일:
895152-66-6.mol

(1H-인돌-3-일)(2,2,3,3-테트라메틸시클로프로필)메탄온 속성

끓는 점
375.0±15.0 °C(Predicted)
밀도
1.099±0.06 g/cm3(Predicted)
저장 조건
2-8°C
용해도
DMF: 50 mg/ml; DMF:PBS (pH 7.2); (1:7): 0.13 mg/ml; DMSO: 33 mg/ml; Ethanol: 17 mg/ml
물리적 상태
결정성 고체
산도 계수 (pKa)
15.50±0.30(Predicted)
InChI
InChI=1S/C16H19NO/c1-15(2)14(16(15,3)4)13(18)11-9-17-12-8-6-5-7-10(11)12/h5-9,14,17H,1-4H3
InChIKey
WYZQBEQQQKCTHM-UHFFFAOYSA-N
SMILES
C(C1C2=C(NC=1)C=CC=C2)(C1C(C)(C)C1(C)C)=O
안전
  • 위험 및 안전 성명
  • 위험 및 사전주의 사항 (GHS)
그림문자(GHS): GHS hazard pictograms
신호 어: Warning
유해·위험 문구:
암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드
H302 삼키면 유해함 급성 독성 물질 - 경구 구분 4 경고 GHS hazard pictograms P264, P270, P301+P312, P330, P501
H413 장기적 영향에 의해 수생생물에 유해의 우려가 있음 수생 환경유해성 물질 - 만성 구분 4
예방조치문구:
P264 취급 후에는 손을 철저히 씻으시오.
P264 취급 후에는 손을 철저히 씻으시오.
P270 이 제품을 사용할 때에는 먹거나, 마시거나 흡연하지 마시오.
P301+P312 삼켜서 불편함을 느끼면 의료기관(의사)의 진찰을 받으시오.
P330 입을 씻어내시오.
P501 ...에 내용물 / 용기를 폐기 하시오.
NFPA 704
0
2 0

(1H-인돌-3-일)(2,2,3,3-테트라메틸시클로프로필)메탄온 C화학적 특성, 용도, 생산

개요

UR-144 and XLR11 are potent synthetic cannabinoids (CBs) that have been identified as adulterants of herbal products. (1H-Indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone is the scaffold for UR-144, XLR11, and a number of additional synthetic CBs. The tetramethylcyclopropyl group typically confers selectivity for the peripheral CB2 receptor. However, the addition of substituents at the N1-amine of the aminoalkylindole group is necessary for high affinity at either CB1 or CB2. This product is intended for forensic and research applications.

용도

(1H-Indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone is the scaffold for UR-144, XLR11, and a number of additional synthetic CBs. The tetramethylcyclopropyl group typically confers selectivity for the peripheral CB2 receptor

Synthesis

 To a solution of indole (11 g, 95 mmol) in 30 mL of dichloromethane at ambient temperature was added 105 mL of a 1 M solution of ethyl magnesium bromide in tetrahydrofuran (THF) (105 mmol) δropwise via syringe pump. After the addition was complete, the solution was stirred for 15 min at which time 105 mL of a 1 M solution of ZnCl2 in Et2O (105 mmol) was added. The mixture was stirred for an additional 30 min, and then 2,2,3,3-tetramethylcyclopropane carbonyl chloride (95 mmol) in 50 mL of dichloromethane was added via cannula. The mixture was stirred for 6 h at ambient temperature and then was quenched with 50 mL of saturated, aqueous NH4Cl and diluted with 50 mL of dichloromethane. The layers were separated, and the aqueous layer was extracted with dichloromethane (3 × 30 mL). The combined organics were washed with 20 mL of H2O and then were dried over anhydrous Na2SO4, filtered, and concentrated under reduced pressure. The crude material was purified via column chromatography (SiO2, 50% ethyl acetate/ hexanes) to give 9.7 g of the major regioisomer (1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone (40 mmol, 42% yield) and 6.1 g of the minor regioisomer of 1-[(2,2,3,3-tetramethylcyclopropyl) carbonyl]-1H-indole (25 mmol, 27% yield). 1H NMR (major product) (300 MHz, CD3OD) δ ppm 1.32 (s, 6 H), 1.33 (s, 6 H), 2.14 (s, 1 H), 7.12-7.24 (m, 2 H), 7.38-7.46 (m, 1 H), 8.02 (s, 1 H), 8.19-8.25 (m, 1 H); 1H NMR (minor product) (300 MHz, CD3OD) δ ppm 1.29 (s, 6 H), 1.34 (s, 6 H), 1.94 (s, 1 H), 6.66 (dd,J =3.7, 0.7 Hz, 1 H), 7.16-7.32 (m, 2 H), 7.51-7.58 (m, 1 H), 7.67 (d, J = 3.7 Hz, 1 H), 8.32-8.39 (m, 1 H); MS (major and minor regioisomers) (DCI/NH3) m/z 242 (M + H) + .
(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone synthesis

(1H-인돌-3-일)(2,2,3,3-테트라메틸시클로프로필)메탄온 준비 용품 및 원자재

원자재

준비 용품


(1H-인돌-3-일)(2,2,3,3-테트라메틸시클로프로필)메탄온 공급 업체

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