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Cas Database |
| Name |
Cyclopropaneaceticacid,1-[[[(1S)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-,sodium salt (1:1) |
EINECS | N/A |
| CAS No. | 190078-45-6 | Density | N/A |
| PSA | 98.55000 | LogP | 7.61330 |
| Solubility | N/A | Melting Point |
92-95°C |
| Formula | C35H35ClNNaO3S | Boiling Point | N/A |
| Molecular Weight | 608.177 | Flash Point | N/A |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Cyclopropaneaceticacid,1-[[[(1S)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-,monosodium salt (9CI);Cyclopropaneacetic acid,1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-,monosodium salt, [S-(E)]-;L 768232; |
Article Data | 2 |
Cyclopropaneaceticacid,1-[[[(1S)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-,sodium salt (1:1) Synthetic route
- 1310-73-2
sodium hydroxide
- 220927-27-5
(R,E)-(1-{1-{3-[2-(7-Chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(1-hydroxy-1-methylethyl)phenyl]propylsulfanylmethyl}cyclopropyl)acetic acid
- 190078-45-6
[S,E]-1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-cyclopropane acetic acid sodium salt
| Conditions | Yield |
|---|---|
| In methanol; toluene for 0.25h; Argon atmosphere; |
- 1197374-09-6
(S)-1-(3-((E)-2-(7-chloroquinolin-2-yl)vinyl)phenyl)-3-(2-isopropenylphenyl)propyl acetate
- 190078-45-6
[S,E]-1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-cyclopropane acetic acid sodium salt
| Conditions | Yield |
|---|---|
| Multi-step reaction with 8 steps 1.1: water; sodium hydroxide / tetrahydrofuran; methanol / 2 h / 25 - 30 °C 2.1: hydrogenchloride / water / 25 - 30 °C / pH 6.5 - 7 3.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 25 - 30 °C 3.2: 1.5 h / 0 - 5 °C 4.1: n-butyllithium / tetrahydrofuran; hexane / -15 - 0 °C / Inert atmosphere 4.2: 19 h / -5 - 2 °C / Inert atmosphere 5.1: ethyl acetate / 15 h / 25 - 30 °C / Inert atmosphere 6.1: sulfuric acid; water / 2 h / 0 - 10 °C / Inert atmosphere 7.1: ethyl acetate / 18 h / 25 - 30 °C / Inert atmosphere 8.1: acetic acid / dichloromethane; water / 0.5 h / pH 3.5 - 4 8.2: 0.5 h / 25 - 30 °C View Scheme |
- 1352029-52-7
1R-{(3-[(E)-2-(7-chloroquinolin-2-yl) vinyl] phenyl)}-3-[2-(prop-1-en-2-yl) phenyl] propan-1-ol
- 190078-45-6
[S,E]-1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-cyclopropane acetic acid sodium salt
| Conditions | Yield |
|---|---|
| Multi-step reaction with 7 steps 1.1: hydrogenchloride / water / 25 - 30 °C / pH 6.5 - 7 2.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 25 - 30 °C 2.2: 1.5 h / 0 - 5 °C 3.1: n-butyllithium / tetrahydrofuran; hexane / -15 - 0 °C / Inert atmosphere 3.2: 19 h / -5 - 2 °C / Inert atmosphere 4.1: ethyl acetate / 15 h / 25 - 30 °C / Inert atmosphere 5.1: sulfuric acid; water / 2 h / 0 - 10 °C / Inert atmosphere 6.1: ethyl acetate / 18 h / 25 - 30 °C / Inert atmosphere 7.1: acetic acid / dichloromethane; water / 0.5 h / pH 3.5 - 4 7.2: 0.5 h / 25 - 30 °C View Scheme |
- 190078-45-6
[S,E]-1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-cyclopropane acetic acid sodium salt
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1.1: n-butyllithium / tetrahydrofuran; hexane / -15 - 0 °C / Inert atmosphere 1.2: 19 h / -5 - 2 °C / Inert atmosphere 2.1: ethyl acetate / 15 h / 25 - 30 °C / Inert atmosphere 3.1: sulfuric acid; water / 2 h / 0 - 10 °C / Inert atmosphere 4.1: ethyl acetate / 18 h / 25 - 30 °C / Inert atmosphere 5.1: acetic acid / dichloromethane; water / 0.5 h / pH 3.5 - 4 5.2: 0.5 h / 25 - 30 °C View Scheme |
- 1351973-21-1
[S,E]-1-[[[1-[3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl]-3-[2-(prop-1-en-2-yl)phenyl]propyl]thio]methyl]cyclopropaneacetic acid
- 190078-45-6
[S,E]-1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-cyclopropane acetic acid sodium salt
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: ethyl acetate / 15 h / 25 - 30 °C / Inert atmosphere 2.1: sulfuric acid; water / 2 h / 0 - 10 °C / Inert atmosphere 3.1: ethyl acetate / 18 h / 25 - 30 °C / Inert atmosphere 4.1: acetic acid / dichloromethane; water / 0.5 h / pH 3.5 - 4 4.2: 0.5 h / 25 - 30 °C View Scheme |
- 1351973-22-2
[S,E]-1-[[[1-[3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl]-3-[2-(prop-1-en-2-yl)phenyl]propyl]thio]methyl]cyclopropaneacetic acid dicyclohexylamine salt
- 190078-45-6
[S,E]-1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-cyclopropane acetic acid sodium salt
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: sulfuric acid; water / 2 h / 0 - 10 °C / Inert atmosphere 2.1: ethyl acetate / 18 h / 25 - 30 °C / Inert atmosphere 3.1: acetic acid / dichloromethane; water / 0.5 h / pH 3.5 - 4 3.2: 0.5 h / 25 - 30 °C View Scheme |
Cyclopropaneaceticacid,1-[[[(1S)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-,sodium salt (1:1) Specification
The Cyclopropaneaceticacid,1-[[[(1S)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-,sodium salt (1:1), with the CAS registry number 190078-45-6, belongs to the product categories of Chiral Reagents; Intermediates & Fine Chemicals; Pharmaceuticals; Sulfur & Selenium Compounds. This chemical's molecular formula is C35H35ClNNaO3S and molecular weight is 608.1651. Its systematic name is called [2-[1-[[(1S)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetyl]oxysodium.
Physical properties of Cyclopropaneaceticacid,1-[[[(1S)-1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-,sodium salt (1:1): (1)#H bond acceptors: 4; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 15; (4)Polar Surface Area: 84.72 Å2.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(c1ccccc1CC[C@@H](c2cccc(c2)/C=C/c3ccc4ccc(cc4n3)Cl)SCC5(CC5)CC(=O)O[Na])O
(2)InChI: InChI=1/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/q;+1/p-1/b15-10+;/t32-;/m0./s1
(3)InChIKey: LBFBRXGCXUHRJY-VOVTZARSBR
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