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Cas Database |
| Name |
MK-0859 |
EINECS | 1312995-182-4 |
| CAS No. | 875446-37-0 | Density | 1.345 g/cm3 |
| PSA | 38.77000 | LogP | 9.70100 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C30H25F10NO3 | Boiling Point | 555.309 °C at 760 mmHg |
| Molecular Weight | 637.517 | Flash Point | 289.641 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
(4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-3-[[4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one |
Article Data | 17 |
MK-0859 Synthetic route
- 875444-08-9
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
- 875446-37-0
anacetrapib
| Conditions | Yield |
|---|---|
| With tetra-(n-butyl)ammonium iodide; potassium carbonate In N,N-dimethyl-formamide at 60℃; for 17h; | 92% |
| Stage #1: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one With sodium hexamethyldisilazane In N,N-dimethyl-formamide at -15℃; for 1h; Stage #2: 2'-(chloromethyl)-4-fluoro-5-isopropyl-2-methoxy-4'-(trifluoromethyl)biphenyl In N,N-dimethyl-formamide at -15 - 12℃; | 88% |
| Stage #1: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one With sodium hexamethyldisilazane In N,N-dimethyl-formamide at -15℃; for 1h; Stage #2: 2'-(chloromethyl)-4-fluoro-5-isopropyl-2-methoxy-4'-(trifluoromethyl)biphenyl In N,N-dimethyl-formamide at -10 - 12℃; | 88% |
- 875446-37-0
anacetrapib
| Conditions | Yield |
|---|---|
| With potassium hydroxide In tetrahydrofuran; methanol at 20℃; Inert atmosphere; | 89% |
- 875446-37-0
anacetrapib
| Conditions | Yield |
|---|---|
| Stage #1: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one With sodium hexamethyldisilazane In N,N-dimethyl-formamide at -15℃; for 1.5h; Stage #2: 2'-(chloromethyl)-4-fluoro-5-isopropyl-2-methoxy-4'-(trifluoromethyl)biphenyl In N,N-dimethyl-formamide at -15 - 12℃; | 88% |
- 875444-08-9
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
- 875548-97-3
(4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)-[1,1'-biphenyl]-2-yl)methanol
- 875446-37-0
anacetrapib
| Conditions | Yield |
|---|---|
| Stage #1: [4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)-1,1'-biphenyl-2-yl]methanol With thionyl chloride In dichloromethane at 5 - 20℃; Stage #2: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one With tetra-(n-butyl)ammonium iodide; potassium carbonate In dichloromethane at 60℃; | 72% |
- 875446-35-8
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-iodo-5-(trifluoromethyl)benzyl]-4-methyl-1,3-oxazolidin-2-one
- 875446-29-0
[4-fluoro-2-methoxy-5-(propan-2-yl)phenyl]boronic acid
- 875446-37-0
anacetrapib
| Conditions | Yield |
|---|---|
| With sodium carbonate; tetrakis(triphenylphosphine) palladium(0) In ethanol; water; benzene at 100℃; for 14h; Heating / reflux; | |
| With potassium carbonate; palladium diacetate In water; acetone for 1h; Heating / reflux; |
- 875446-37-0
anacetrapib
| Conditions | Yield |
|---|---|
| In water-d2 at 37℃; for 3.75h; pH=7.52; Sodium phosphate buffer; |
- 886496-63-5
1-bromo-2-(bromomethyl)-4-(trifluoromethyl)benzene
- 875444-08-9
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
- 875446-37-0
anacetrapib
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: sodium hydride / tetrahydrofuran / 0 °C 1.2: 0 - 20 °C 2.1: tetrakis(triphenylphosphine) palladium(0); potassium carbonate / ethanol; water; toluene / Reflux View Scheme |
- 875446-29-0
[4-fluoro-2-methoxy-5-(propan-2-yl)phenyl]boronic acid
- 1185737-50-1
(4S,5R)-5-(3,5-bis-trifluoromethyl-phenyl)-3-(2-bromo-5-trifluoromethyl-benzyl)-4-methyl-oxazolidin-2-one
- 875446-37-0
anacetrapib
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; water; toluene Suzuki coupling; Reflux; |
- 74457-86-6
1-(2-fluoro-4-methoxyphenyl)-1-ethanone
- 875446-37-0
anacetrapib
| Conditions | Yield |
|---|---|
| Multi-step reaction with 7 steps 1.1: tetrahydrofuran / 1 h / -15 - 0 °C 2.1: hydrogenchloride; hydrogen / palladium 10% on activated carbon / ethanol; water / 1 h / 40 °C / 775.74 Torr 3.1: N-Bromosuccinimide / acetonitrile / 35 °C 4.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere 4.2: Inert atmosphere 5.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 24 h / 35 °C / Inert atmosphere 6.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 0 - 20 °C 7.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C 7.2: -15 - 12 °C View Scheme | |
| Multi-step reaction with 7 steps 1.1: tetrahydrofuran / 1 h / -15 - 0 °C 2.1: hydrogenchloride; hydrogen / palladium 10% on activated carbon / ethanol; water / 1 h / 40 °C / 775.74 Torr 3.1: N-Bromosuccinimide / acetonitrile / 35 °C 4.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere 4.2: Inert atmosphere 5.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 30 - 45 °C / Inert atmosphere 6.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 0 - 20 °C 7.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C 7.2: -15 - 12 °C View Scheme | |
| Multi-step reaction with 7 steps 1.1: tetrahydrofuran / 1 h / -15 - 0 °C 2.1: N-Bromosuccinimide / acetonitrile / 60 °C 3.1: trifluoroacetic acid; 1,1,3,3-Tetramethyldisiloxane / 1,2-dichloro-ethane / 0.25 h / -20 - -10 °C 4.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere 4.2: 1 h / 15 - 20 °C / pH 2 5.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere 6.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C 7.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C 7.2: -10 - 12 °C View Scheme |
- 96826-25-4
2-(2-fluoro-4-methoxyphenyl)-2-isopropanol
- 875446-37-0
anacetrapib
| Conditions | Yield |
|---|---|
| Multi-step reaction with 6 steps 1.1: hydrogenchloride; hydrogen / palladium 10% on activated carbon / ethanol; water / 1 h / 40 °C / 775.74 Torr 2.1: N-Bromosuccinimide / acetonitrile / 35 °C 3.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere 3.2: Inert atmosphere 4.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 24 h / 35 °C / Inert atmosphere 5.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 0 - 20 °C 6.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C 6.2: -15 - 12 °C View Scheme | |
| Multi-step reaction with 6 steps 1.1: hydrogenchloride; hydrogen / palladium 10% on activated carbon / ethanol; water / 1 h / 40 °C / 775.74 Torr 2.1: N-Bromosuccinimide / acetonitrile / 35 °C 3.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere 3.2: Inert atmosphere 4.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 30 - 45 °C / Inert atmosphere 5.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 0 - 20 °C 6.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C 6.2: -15 - 12 °C View Scheme | |
| Multi-step reaction with 6 steps 1.1: hydrogenchloride; hydrogen / palladium 10% on activated carbon / ethanol; water / 1 h / 40 °C / 775.74 Torr 2.1: N-Bromosuccinimide / acetonitrile / 35 °C 3.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere 3.2: 1 h / 15 - 20 °C / pH 2 4.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere 5.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C 6.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C 6.2: -10 - 12 °C View Scheme |
MK-0859 Specification
The MK-0859 is an organic compound with the formula C30H25F10NO3. The IUPAC name of this chemical is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one. With the CAS registry number 875446-37-0, it is also named as Mk-0859.
Physical properties about MK-0859 are: (1)ACD/LogP: 7.28; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 9; (4)ACD/LogD (pH 7.4): 9; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1475720; (8)ACD/KOC (pH 7.4): 1475720; (9)#H bond acceptors: 4; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 38.77 Å2; (12)Index of Refraction: 1.494; (13)Molar Refractivity: 137.845 cm3; (14)Molar Volume: 473.897 cm3; (15)Polarizability: 54.646×10-24cm3; (16)Surface Tension: 33.07 dyne/cm; (17)Density: 1.345 g/cm3; (18)Flash Point: 289.641 °C; (19)Enthalpy of Vaporization: 83.659 kJ/mol; (20)Boiling Point: 555.309 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2O[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@@H](N2Cc4c(c3cc(c(F)cc3OC)C(C)C)ccc(c4)C(F)(F)F)C
(2)InChI: InChI=1/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1
(3)InChIKey: MZZLGJHLQGUVPN-HAWMADMCBN
(4)Std. InChI: InChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1
(5)Std. InChIKey: MZZLGJHLQGUVPN-HAWMADMCSA-N
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