ethyl 2-chloro-3-oxo-butyrate
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
In N,N-dimethyl-formamide at 60℃; for 4h; | 97% |
Isobutyl bromide
ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
With potassium carbonate; potassium iodide In N,N-dimethyl-formamide at 75 - 85℃; for 6h; | 94.7% |
With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 8h; | 90% |
With potassium carbonate; potassium iodide In N,N-dimethyl-formamide | 90% |
ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate
isobutyl p-toluenesulfonate
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
With potassium carbonate In N,N-dimethyl-formamide at 100 - 110℃; Temperature; | 92.7% |
isobutyl methanesulfonate
ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
With potassium carbonate In N,N-dimethyl-formamide at 95 - 100℃; Temperature; | 85.5% |
ethyl 2‐(3‐formyl‐4‐hydroxyphenyl)‐4‐methylthiazole‐5‐carboxylate
isobutyl benzenesulfonate
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
With potassium carbonate In N,N-dimethyl-formamide at 95 - 100℃; | 84.4% |
(2-(4-hydroxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester)
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: trifluoroacetic acid / 40 h / Reflux 2: potassium carbonate; N,N-dimethyl-formamide / 4 h / 87 - 93 °C View Scheme | |
Multi-step reaction with 2 steps 1.1: trifluoroacetic acid / 24 h / 80 °C 1.2: 0.17 h 2.1: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 5.08 h / 25 - 85 °C View Scheme | |
Multi-step reaction with 2 steps 1: magnesium chloride; triethylamine / tetrahydrofuran / 0.17 h / Microwave irradiation 2: potassium carbonate / acetonitrile / 0.17 h / Microwave irradiation View Scheme |
ethyl 2-chloro-3-oxo-butyrate
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1.1: isopropyl alcohol / 25 - 85 °C 2.1: trifluoroacetic acid / 24 h / 80 °C 2.2: 0.17 h 3.1: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 5.08 h / 25 - 85 °C View Scheme |
4-hydroxythiobenzamide
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1.1: isopropyl alcohol / 25 - 85 °C 2.1: trifluoroacetic acid / 24 h / 80 °C 2.2: 0.17 h 3.1: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 5.08 h / 25 - 85 °C View Scheme | |
Multi-step reaction with 3 steps 1: phosphoric acid / water; ethanol / 30 - 80 °C 2: sulfuric acid / 60 - 120 °C 3: potassium carbonate / N,N-dimethyl-formamide / 60 - 115 °C View Scheme | |
Multi-step reaction with 3 steps 1: PPA / 0.25 h / Microwave irradiation 2: magnesium chloride; triethylamine / tetrahydrofuran / 0.17 h / Microwave irradiation 3: potassium carbonate / acetonitrile / 0.17 h / Microwave irradiation View Scheme | |
Multi-step reaction with 3 steps 1: ethanol / 2 h / Reflux 2: water; trifluoroacetic acid; acetic acid / 2.5 h / 100 °C 3: potassium carbonate; potassium iodide / N,N-dimethyl-formamide View Scheme |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: tetrabutylammomium bromide; sodium hypochlorite / ethyl acetate; water / 0 - 5 °C 2: sodium hydrogen sulfide; magnesium(II) chloride hexahydrate / N,N-dimethyl-formamide / 4 h / 80 °C 3: N,N-dimethyl-formamide / 4 h / 60 °C View Scheme |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: sodium hydrogen sulfide; magnesium(II) chloride hexahydrate / N,N-dimethyl-formamide / 4 h / 80 °C 2: N,N-dimethyl-formamide / 4 h / 60 °C View Scheme |
4-cyanophenol
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 6 steps 1: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 6 h / 80 °C 2: aluminum (III) chloride / nitromethane / 5.5 h / 0 - 5 °C 3: iron(III) sulfate; water / toluene / 0.7 h / 110 °C 4: tetrabutylammomium bromide; sodium hypochlorite / ethyl acetate; water / 0 - 5 °C 5: sodium hydrogen sulfide; magnesium(II) chloride hexahydrate / N,N-dimethyl-formamide / 4 h / 80 °C 6: N,N-dimethyl-formamide / 4 h / 60 °C View Scheme | |
Multi-step reaction with 6 steps 1: potassium carbonate; potassium iodide / N,N-dimethyl-formamide / 6 h / 80 °C 2: aluminum (III) chloride / nitromethane / 5.5 h / 0 °C 3: iron(III) sulfate; water / toluene / 0.7 h / 110 °C 4: tetrabutylammomium bromide; sodium hypochlorite / ethyl acetate; water / 0 - 5 °C 5: sodium hydrogen sulfide; magnesium(II) chloride hexahydrate / N,N-dimethyl-formamide / 4 h / 80 °C 6: N,N-dimethyl-formamide / 4 h / 60 °C View Scheme | |
Multi-step reaction with 4 steps 1: polyphosphoric acid / water / 40 - 80 °C 2: phosphoric acid / water; ethanol / 30 - 80 °C 3: sulfuric acid / 60 - 120 °C 4: potassium carbonate / N,N-dimethyl-formamide / 60 - 115 °C View Scheme | |
Multi-step reaction with 4 steps 1: sodium hydrogensulfide; magnesium chloride monohydrate / 3 h / 20 °C 2: PPA / 0.25 h / Microwave irradiation 3: magnesium chloride; triethylamine / tetrahydrofuran / 0.17 h / Microwave irradiation 4: potassium carbonate / acetonitrile / 0.17 h / Microwave irradiation View Scheme |
4-(2-methylpropoxy)benzonitrile
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 5 steps 1: aluminum (III) chloride / nitromethane / 5.5 h / 0 - 5 °C 2: iron(III) sulfate; water / toluene / 0.7 h / 110 °C 3: tetrabutylammomium bromide; sodium hypochlorite / ethyl acetate; water / 0 - 5 °C 4: sodium hydrogen sulfide; magnesium(II) chloride hexahydrate / N,N-dimethyl-formamide / 4 h / 80 °C 5: N,N-dimethyl-formamide / 4 h / 60 °C View Scheme | |
Multi-step reaction with 5 steps 1: aluminum (III) chloride / nitromethane / 5.5 h / 0 °C 2: iron(III) sulfate; water / toluene / 0.7 h / 110 °C 3: tetrabutylammomium bromide; sodium hypochlorite / ethyl acetate; water / 0 - 5 °C 4: sodium hydrogen sulfide; magnesium(II) chloride hexahydrate / N,N-dimethyl-formamide / 4 h / 80 °C 5: N,N-dimethyl-formamide / 4 h / 60 °C View Scheme |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: iron(III) sulfate; water / toluene / 0.7 h / 110 °C 2: tetrabutylammomium bromide; sodium hypochlorite / ethyl acetate; water / 0 - 5 °C 3: sodium hydrogen sulfide; magnesium(II) chloride hexahydrate / N,N-dimethyl-formamide / 4 h / 80 °C 4: N,N-dimethyl-formamide / 4 h / 60 °C View Scheme |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: phosphoric acid / 70 - 95 °C 2: potassium carbonate / N,N-dimethyl-formamide / 100 - 110 °C View Scheme | |
Multi-step reaction with 2 steps 1: phosphoric acid / 70 - 95 °C 2: potassium carbonate / N,N-dimethyl-formamide / 95 - 100 °C View Scheme | |
Multi-step reaction with 2 steps 1: phosphoric acid / 70 - 95 °C 2: potassium carbonate / N,N-dimethyl-formamide / 95 - 100 °C View Scheme |
ethyl bromide
2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic acid
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
With caesium carbonate In N,N-dimethyl-formamide at 60℃; for 20h; |
ethyl 2-bromoacetoacetate
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: ethanol / 2 h / Reflux 2: water; trifluoroacetic acid; acetic acid / 2.5 h / 100 °C 3: potassium carbonate; potassium iodide / N,N-dimethyl-formamide View Scheme |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
2-(3-cyano-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
With ammonium hydroxide; sodium persulfate; sodium iodide; iron(II) chloride In 1,2-dichloro-ethane at 20 - 50℃; for 16h; Reagent/catalyst; Solvent; Temperature; | 98% |
With hydroxylamine hydrochloride; sodium formate In formic acid for 3h; Product distribution / selectivity; Reflux; | 96% |
With formic acid; hydroxylamine hydrochloride; sodium formate at 100℃; for 7h; | 95.2% |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
aniline
phosphonic acid diethyl ester
Conditions | Yield |
---|---|
With β-cyclodextrin supported sulfonic acid In neat (no solvent) at 50℃; for 0.5h; Catalytic behavior; Reagent/catalyst; Solvent; Temperature; Kabachnik-Fields Reaction; Green chemistry; | 96% |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
4-methoxy-aniline
phosphonic acid diethyl ester
Conditions | Yield |
---|---|
With β-cyclodextrin supported sulfonic acid In neat (no solvent) at 50℃; for 0.5h; Kabachnik-Fields Reaction; Green chemistry; | 96% |
4-aminophenyl phenyl sulfide
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
phosphonic acid diethyl ester
Conditions | Yield |
---|---|
With β-cyclodextrin supported sulfonic acid In neat (no solvent) at 50℃; for 0.5h; Kabachnik-Fields Reaction; Green chemistry; | 96% |
4-trifluoromethylphenylamine
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
phosphonic acid diethyl ester
Conditions | Yield |
---|---|
With β-cyclodextrin supported sulfonic acid In neat (no solvent) at 50℃; for 0.5h; Kabachnik-Fields Reaction; Green chemistry; | 95% |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
phosphonic acid diethyl ester
4-fluoroaniline
Conditions | Yield |
---|---|
With β-cyclodextrin supported sulfonic acid In neat (no solvent) at 50℃; for 0.5h; Kabachnik-Fields Reaction; Green chemistry; | 94% |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
phosphonic acid diethyl ester
2-iodo-4-(trifluoromethyl)aniline
Conditions | Yield |
---|---|
With β-cyclodextrin supported sulfonic acid In neat (no solvent) at 50℃; for 0.5h; Kabachnik-Fields Reaction; Green chemistry; | 94% |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
phosphonic acid diethyl ester
3-chloro-aniline
Conditions | Yield |
---|---|
With β-cyclodextrin supported sulfonic acid In neat (no solvent) at 50℃; for 0.5h; Kabachnik-Fields Reaction; Green chemistry; | 92% |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
4-nitro-aniline
phosphonic acid diethyl ester
Conditions | Yield |
---|---|
With β-cyclodextrin supported sulfonic acid In neat (no solvent) at 50℃; for 0.5h; Kabachnik-Fields Reaction; Green chemistry; | 92% |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
2-iodophenylamine
phosphonic acid diethyl ester
Conditions | Yield |
---|---|
With β-cyclodextrin supported sulfonic acid In neat (no solvent) at 50℃; for 0.5h; Kabachnik-Fields Reaction; Green chemistry; | 91% |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
thiosemicarbazide
para-bromophenacyl bromide
Conditions | Yield |
---|---|
With acetic acid In ethanol for 3h; Reflux; Green chemistry; | 90% |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
phosphonic acid diethyl ester
4-bromo-aniline
Conditions | Yield |
---|---|
With β-cyclodextrin supported sulfonic acid In neat (no solvent) at 50℃; for 0.5h; Kabachnik-Fields Reaction; Green chemistry; | 90% |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
thiosemicarbazide
4-chlorobenzoylmethyl bromide
Conditions | Yield |
---|---|
With acetic acid In ethanol for 4h; Reflux; Green chemistry; | 88% |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
thiosemicarbazide
α-bromoacetophenone
Conditions | Yield |
---|---|
With acetic acid In ethanol for 3h; Reflux; Green chemistry; | 86% |
3-bromoacetylcoumarin
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
thiosemicarbazide
Conditions | Yield |
---|---|
With acetic acid In ethanol for 4h; Reflux; Green chemistry; | 86% |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
2-(2-bromoacetyl)-3H-benzo[f]chromen-3-one
thiosemicarbazide
Conditions | Yield |
---|---|
With acetic acid In ethanol for 3h; Reflux; Green chemistry; | 83% |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
4-Nitrophenacyl bromide
thiosemicarbazide
Conditions | Yield |
---|---|
With acetic acid In ethanol for 4h; Reflux; Green chemistry; | 81% |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: hydroxylamine hydrochloride; sodium formate; formic acid / 100 °C 2: sodium hydroxide; ethanol / tetrahydrofuran / 1 h / 60 °C View Scheme | |
Multi-step reaction with 3 steps 1.1: hydroxylamine hydrochloride / methanol / 65 °C 2.1: sodium hydroxide; water / methanol / 0.5 h / 75 °C 2.2: hydrose / 5 h / 25 °C / pH 2 - 3 3.1: sodium formate; formic acid / 100 °C View Scheme | |
With formic acid; hydroxylamine hydrochloride; sodium formate for 5h; Reflux; |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-5-thiazolecarboxylic acid
Conditions | Yield |
---|---|
Stage #1: 2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester With water; sodium hydroxide In methanol at 75℃; for 0.5h; Stage #2: With hydrogenchloride In methanol; water at 25℃; for 5h; pH=2 - 3; | |
Stage #1: 2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester With sodium hydroxide In ethanol at 80℃; for 4h; Stage #2: With hydrogenchloride In ethanol; water pH=~ 3; | |
Stage #1: 2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester With water; potassium carbonate In methanol for 3h; Reflux; Stage #2: With hydrogenchloride In water at 40℃; pH=5.3 - 5.7; Product distribution / selectivity; |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
ethyl 2-[3-((hydroxyimino)methyl)-4-(2-methylpropoxy)phenyl]-4-methylthiazole-5-carboxylate
Conditions | Yield |
---|---|
With hydroxylamine hydrochloride In methanol at 65℃; | |
With formic acid; hydroxylamine hydrochloride; sodium formate at 100 - 110℃; |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
2-[3-((hydroxyimino)methyl)-4-(2-methylpropoxy)phenyl]-4-methylthiazole-5-carboxylic acid
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: hydroxylamine hydrochloride / methanol / 65 °C 2.1: sodium hydroxide; water / methanol / 0.5 h / 75 °C 2.2: hydrose / 5 h / 25 °C / pH 2 - 3 View Scheme |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methylthiazole-5-carboxylic acid methylamine
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: hydroxylamine hydrochloride; sodium formate; formic acid / 100 °C 2: sodium hydroxide; ethanol / tetrahydrofuran / 1 h / 60 °C 3: ethyl acetate; cyclohexane; methanol / 3 h View Scheme | |
Multi-step reaction with 4 steps 1.1: hydroxylamine hydrochloride / methanol / 65 °C 2.1: sodium hydroxide; water / methanol / 0.5 h / 75 °C 2.2: hydrose / 5 h / 25 °C / pH 2 - 3 3.1: sodium formate; formic acid / 100 °C 4.1: ethyl acetate; cyclohexane; methanol / 3 h View Scheme |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methylthiazole-5-carboxylic acid tert-butylamine
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: hydroxylamine hydrochloride; sodium formate; formic acid / 100 °C 2: sodium hydroxide; ethanol / tetrahydrofuran / 1 h / 60 °C 3: toluene / 10 h View Scheme | |
Multi-step reaction with 4 steps 1.1: hydroxylamine hydrochloride / methanol / 65 °C 2.1: sodium hydroxide; water / methanol / 0.5 h / 75 °C 2.2: hydrose / 5 h / 25 °C / pH 2 - 3 3.1: sodium formate; formic acid / 100 °C 4.1: toluene / 10 h View Scheme |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methylthiazole-5-carboxylic acid methylamine
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: sodium hydroxide; water / methanol / 0.5 h / 75 °C 1.2: hydrose / 5 h / 25 °C / pH 2 - 3 2.1: ethyl acetate; cyclohexane; methanol / 3 h View Scheme |
2-(3-formyl-4-isobutyloxyphenyl)-4-methylthiazole-5-carboxylic acid ethyl ester
2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methylthiazole-5-carboxylic acid n-butylamine
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1.1: sodium hydroxide; water / methanol / 0.5 h / 75 °C 1.2: hydrose / 5 h / 25 °C / pH 2 - 3 2.1: toluene / 10 h View Scheme |
The Ethyl 2-(3-formyl-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate, with its cas register number 161798-03-4, has its systematic name of ethyl 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate. And it has other names as 5-thiazolecarboxylic acid, 2-[3-formyl-4-(2-methylpropoxy)phenyl]-4-methyl-, ethyl ester. This chemical is usually applied in pharmaceutic intermediates, such as being the intermediate of febuxostat.
The physical properties of this chemical could be summarized as: (1)ACD/LogP: 5.65; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.65; (4)ACD/LogD (pH 7.4): 5.65; (5)ACD/BCF (pH 5.5): 11518.86; (6)ACD/BCF (pH 7.4): 11519.49; (7)ACD/KOC (pH 5.5): 28102.09; (8)ACD/KOC (pH 7.4): 28103.63; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 93.73 ; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 95.84 cm3; (15)Molar Volume: 293.6 cm3; (16)Polarizability: 37.99×10-24 cm3; (17)Surface Tension: 44.5 dyne/cm; (18)Density: 1.183 g/cm3; (19)Flash Point: 253.7 °C; (20)Enthalpy of Vaporization: 76.35 kJ/mol; (21)Boiling Point: 495.9 °C at 760 mmHg; (22)Vapour Pressure: 5.68E-10 mmHg at 25°C.
Additionally, you could convert the following datas information into the molecular structure:
(1)SMILES:O=Cc1c(OCC(C)C)ccc(c1)c2nc(c(s2)C(=O)OCC)C
(2)InChI:InChI=1/C18H21NO4S/c1-5-22-18(21)16-12(4)19-17(24-16)13-6-7-15(14(8-13)9-20)23-10-11(2)3/h6-9,11H,5,10H2,1-4H3
(3)InChIKey:AIQMFFCWDAIGNV-UHFFFAOYAE
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