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Cas Database |
| Name |
(2R,3S/2S,3R)-3-(4-Chloro-5-fluoro-6-pyrimidinyl)-2-(2,4-difluorophenyl)butan-2-ol hydrochloride |
EINECS | 606-140-4 |
| CAS No. | 188416-35-5 | Density | 1.51 |
| PSA | 76.72000 | LogP | 2.83030 |
| Solubility | N/A | Melting Point |
183-187°C |
| Formula | C16H14Cl2F3N5O | Boiling Point | 550.9oC at 760 mmHg |
| Molecular Weight | 383.76 | Flash Point | 287oC |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
3-(6-Chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol;3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)butan-2-ol,hydrochloride; |
Article Data | 9 |
(2R,3S/2S,3R)-3-(4-Chloro-5-fluoro-6-pyrimidinyl)-2-(2,4-difluorophenyl)butan-2-ol hydrochloride Synthetic route
- 188416-28-6
1-(4-chloro-5-fluoropyrimidin-6-yl)bromoethane
- 86404-63-9
1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone
- 188416-35-5
3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol
| Conditions | Yield |
|---|---|
| With lead; samarium diiodide; 1-benzyl-3-(2-pyridylmethyl)-1H-benzimidazolium chloride; iodine; zinc In tetrahydrofuran at -5 - 40℃; for 1.33333h; Inert atmosphere; | 87% |
| With zinc(II) chloride Reformatsky Reaction; | |
| With hydrogenchloride; zinc In tetrahydrofuran; water |
- 86404-63-9
1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone
- 137234-74-3
4-chloro-5-fluoro-6-ethylpyrimidine
- 188416-35-5
3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol
| Conditions | Yield |
|---|---|
| Stage #1: 4-chloro-6-ethyl-5-fluoropyrimidine With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane; n-heptane at -73 - 18℃; for 2.25h; Stage #2: 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone In tetrahydrofuran; hexane; n-heptane at -74 - 55℃; for 5h; | 26.3% |
| Stage #1: 4-chloro-6-ethyl-5-fluoropyrimidine With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane; n-heptane at -80 - -70℃; for 0.25h; Inert atmosphere; Stage #2: 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone In tetrahydrofuran; hexane; n-heptane at -80 - -55℃; for 2h; Inert atmosphere; | |
| Stage #1: 4-chloro-6-ethyl-5-fluoropyrimidine With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane; n-heptane at -80 - -70℃; for 0.25h; Inert atmosphere; Stage #2: 1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone In tetrahydrofuran; hexane; n-heptane at -80 - -55℃; for 2h; Stage #3: With acetic acid In tetrahydrofuran; hexane; n-heptane; water at -70 - -10℃; |
- 86404-63-9
1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone
- 188416-35-5
3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol
| Conditions | Yield |
|---|---|
| With diisopropylamine In tetrahydrofuran; water; acetic acid |
- 137234-74-3
4-chloro-5-fluoro-6-ethylpyrimidine
- 188416-35-5
3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol
| Conditions | Yield |
|---|---|
| With lithium diisopropyl amide In tetrahydrofuran; n-heptane at -70 - -65℃; for 3 - 4h; pH=5 - 8; |
- 137234-87-8
6-ethyl-5-fluoro-4-hydroxypyrimidine
- 188416-35-5
3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: triethylamine / dichloromethane / 5 - 10 °C 1.2: 8 h / 10 - 55 °C / Reflux 1.3: 0.5 h / 15 - 20 °C 2.1: diisopropylamine; n-butyllithium / n-heptane; hexane; tetrahydrofuran / 0.25 h / -80 - -70 °C / Inert atmosphere 2.2: 2 h / -80 - -55 °C 2.3: -70 - -10 °C View Scheme |
- 188416-20-8
3-(4-chloro-5-fluoropyrimidin-6-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol hydrochloride salt
- 188416-35-5
3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol
| Conditions | Yield |
|---|---|
| With sodium hydroxide In dichloromethane; water at 10℃; for 2h; pH=11; | 25 g |
- 137234-74-3
4-chloro-5-fluoro-6-ethylpyrimidine
- 188416-35-5
3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) / dichloromethane / 16 h / 55 °C 2: hydrogenchloride; zinc / tetrahydrofuran; water View Scheme |
- 188416-35-5
3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol
A
- 86404-63-9
1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazolyl)ethanone
B
- 137234-74-3
4-chloro-5-fluoro-6-ethylpyrimidine
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water at 60 - 70℃; Temperature; Reagent/catalyst; Solvent; | A 88.4% B n/a |
- 188416-35-5
3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol
- 182230-43-9
2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
| Conditions | Yield |
|---|---|
| With 5% Pd/C; hydrogen; sodium acetate In methanol at 25 - 30℃; under 1500.15 - 3000.3 Torr; for 0.0833333h; | 85% |
| With hydrogen; sodium acetate; Raney nickel In methanol at 54 - 56℃; under 2206.72 - 3677.86 Torr; for 5h; | 66.4% |
- 188416-35-5
3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol
- 137234-62-9
voriconazole
| Conditions | Yield |
|---|---|
| Stage #1: 3-(6-chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol With 5%-palladium/activated carbon; hydrogen; sodium acetate In methanol at 25℃; under 760.051 Torr; Stage #2: With [(1R)-7,7-dimethyl-2-oxobicyclo[2.2.1]hept-1-yl]methanesulfonic acid In methanol; acetone for 2h; Reflux; | 35% |
| Multi-step reaction with 3 steps 1.1: sodium acetate / ethyl acetate; water / 0.5 h / 25 - 30 °C 1.2: 25 - 30 °C / 3677.86 Torr 1.3: 0.5 h / 20 - 25 °C 2.1: acetone; methanol / 15 h / -20 - 25 °C 3.1: sodium hydroxide / dichloromethane; water / 0.25 h / pH 11 - 14 View Scheme | |
| Multi-step reaction with 4 steps 1.1: hydrogen; sodium acetate / palladium 10% on activated carbon / ethyl acetate; water / 25 - 30 °C / 3677.86 Torr 1.2: 0.5 h / 20 - 25 °C 1.3: 12.5 h / 25 - 30 °C 2.1: sodium hydroxide / dichloromethane; water / 0.5 h / pH 9 - 12 3.1: acetone; methanol / 15 h / -20 - 25 °C 4.1: sodium hydroxide / dichloromethane; water / 0.25 h / pH 11 - 14 View Scheme | |
| Multi-step reaction with 4 steps 1.1: hydrogen; sodium acetate; sodium carbonate / palladium 10% on activated carbon / ethyl acetate; water / 25 - 30 °C / 3677.86 Torr 1.2: 0.5 h / 20 - 25 °C 1.3: 10 - 25 °C 2.1: potassium carbonate / dichloromethane; water / 0.5 h / pH 8 - 10 3.1: acetone; methanol / 15 h / -20 - 25 °C 4.1: sodium hydroxide / dichloromethane; water / 0.25 h / pH 11 - 14 View Scheme |
(2R,3S/2S,3R)-3-(4-Chloro-5-fluoro-6-pyrimidinyl)-2-(2,4-difluorophenyl)butan-2-ol hydrochloride Chemical Properties
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Systematic Name: (2S,3R)-3-(6-chloro-5-fluoro-pyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol hydrochloride
Molecular Formula: C16H13ClF3N5O.HCl
Molecular Weight: 420.22 g/mol
Canonical SMILES: CC(c1c(c(ncn1)Cl)F)C(Cn2cncn2)(c3ccc(cc3F)F)O.Cl
InChI: InChI=1/C16H13ClF3N5O.ClH/c1-9(14-13(20)15(17)23-7-22-14)16(26,5-25-8-21-6-24-25)11-3-2-10(18)4-12(11)19;/h2-4,6-9,26H,5H2,1H3;1H/t9-,16+;/m1./s1
Product Categories: Intermediatesofvoriconazole
H bond acceptors: 6
H bond donors: 1
Freely Rotating Bonds: 6
Polar Surface Area: 76.72
Flash Point: 287 °C
Enthalpy of Vaporization: 87.46 kJ/mol
Boiling Point: 550.9 °C at 760 mmHg
Vapour Pressure of (2R,3S/2S,3R)-3-(4-Chloro-5-fluoro-6-pyrimidinyl)-2-(2,4-difluorophenyl)butan-2-ol hydrochloride (CAS NO.188416-35-5): 5.69E-13 mmHg at 25 °C
(2R,3S/2S,3R)-3-(4-Chloro-5-fluoro-6-pyrimidinyl)-2-(2,4-difluorophenyl)butan-2-ol hydrochloride Specification
(2R,3S/2S,3R)-3-(4-Chloro-5-fluoro-6-pyrimidinyl)-2-(2,4-difluorophenyl)butan-2-ol hydrochloride (CAS NO.188416-35-5), its Synonyms are (2R,3S/2S,3R)-3-(4-Chloro-5-fluoro-6-pyrimidinyl)-2-(2,4-difluorophenyl)-1- (1H- ; (2R,3S/2S,3R)-3-(4-Chloro-5-fluoro-6-pyrimidinyl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol- 1-yl)-2- butanol hydrochloride ; (2R,3S/2S,3R)-3-(6-Chloro-5-fluoropyrimidin-4-yl)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol- 1-yl)-2- butanol hydrochloride .
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