Conditions | Yield |
---|---|
Stage #1: bis(trichloromethyl) carbonate With potassium carbonate; N,N-dimethyl-formamide In toluene at 0℃; for 0.5h; Inert atmosphere; Stage #2: hexan-1-ol In toluene at 0 - 20℃; for 12h; Inert atmosphere; | 83% |
With pyridine In dichloromethane for 0.166667h; | |
With triethylamine In dichloromethane cooling; | |
With pyridine In dichloromethane at 0 - 20℃; for 2h; | |
With triethylamine In dichloromethane at 0 - 10℃; for 2h; |
Conditions | Yield |
---|---|
With pyrographite In tetrahydrofuran at 20℃; for 1h; Condensation; | |
With dmap In toluene at 20℃; for 24h; |
Conditions | Yield |
---|---|
With oxygen at 30℃; for 3h; Irradiation; |
n-hexyl chloroformate
(R)-Phenylglycinol
hexyl (1R)-2-hydroxy-1-phenylethylcarbamate
Conditions | Yield |
---|---|
With sodium hydrogencarbonate In 1,4-dioxane at 0℃; for 2h; | 99% |
Conditions | Yield |
---|---|
With N,N,N,N,-tetramethylethylenediamine In dichloromethane at 0℃; for 1h; | 99% |
1-methyl-2-[N-(4-amidino-phenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid N-(2-pyridyl)-N-2-(ethoxycarbonylethyl)-amide p-toluenesulfonic acid salt
n-hexyl chloroformate
dabigatran etexilate
Conditions | Yield |
---|---|
With potassium carbonate In acetonitrile at 0℃; Reagent/catalyst; Solvent; Temperature; | 98.4% |
With potassium carbonate In water; acetone at 12 - 25℃; for 1.5h; Solvent; Temperature; Time; | 17.5 g |
Conditions | Yield |
---|---|
With triethylamine In dichloromethane at 0℃; Inert atmosphere; | 98% |
n-hexyl chloroformate
4-aminobenzamidine dihydrochloride
4-aminobenzamidine-N-hexylcarbamate hydrochloride
Conditions | Yield |
---|---|
Stage #1: n-hexyl chloroformate; 4-aminobenzamidine dihydrochloride With sodium hydroxide In acetone at 5 - 20℃; for 0.25h; Stage #2: With hydrogenchloride In water | 97.2% |
Conditions | Yield |
---|---|
With potassium carbonate In ethyl acetate at 0℃; for 1.5h; Temperature; Time; Reagent/catalyst; | 96.7% |
n-hexyl chloroformate
hexyl (1R,2S)-2-hydroxy-1-(3-methoxyphenyl)propylcarbamate
Conditions | Yield |
---|---|
With sodium hydrogencarbonate In tetrahydrofuran; water at 0 - 20℃; for 1h; | 96% |
Conditions | Yield |
---|---|
With triethylamine In dichloromethane at 0℃; Inert atmosphere; | 96% |
n-hexyl chloroformate
Conditions | Yield |
---|---|
With pyridine for 2h; | 95% |
1-methyl-2-[N-[4-(1,2,4-oxadiazol-5-one-3-yl)phenyl]-amino-methyl]-benzimidazol-5-yl-carboxylic acid N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)amide
n-hexyl chloroformate
ethyl 3-(1-{2-[({4-[amino({[(hexyloxy)carbonyl]imino})methyl]phenyl}amino)methyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-N-(pyridin-2-yl)formamido)propanoate
Conditions | Yield |
---|---|
Stage #1: 1-methyl-2-[N-[4-(1,2,4-oxadiazol-5-one-3-yl)phenyl]-amino-methyl]-benzimidazol-5-yl-carboxylic acid N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)amide With hydrogen; palladium 10% on activated carbon In tetrahydrofuran; water at 40℃; under 3000.3 Torr; for 0.416667h; Stage #2: n-hexyl chloroformate With potassium carbonate In tetrahydrofuran; water at 20 - 45℃; Product distribution / selectivity; | 94% |
n-hexyl chloroformate
6-Chloro-2-methyl-4-(4-methylsulfanyl-phenyl)-1,4-dihydro-pyrimidine-5-carboxylic acid ethyl ester
Conditions | Yield |
---|---|
With sodium hydride In tetrahydrofuran at 80℃; for 2h; | 93% |
n-hexyl chloroformate
Conditions | Yield |
---|---|
With pyridine In dichloromethane at 0 - 25℃; for 3.5h; Inert atmosphere; | 92% |
Conditions | Yield |
---|---|
Stage #1: 4-bromobenzamidine With potassium carbonate In tetrahydrofuran; water at 20℃; for 0.25h; Stage #2: n-hexyl chloroformate In tetrahydrofuran; water for 12h; | 90.4% |
n-hexyl chloroformate
(Z)-hexyl amino-(4-((1-benzylpyrazole-4-carbonylamino)methyl)phenyl)methylenecarbamate
Conditions | Yield |
---|---|
With potassium carbonate In tetrahydrofuran; water at 20℃; for 1h; | 90% |
n-hexyl chloroformate
(Z)-hexyl amino-(4-((1-(4-fluorophenyl)-2,5-dimethyl-pyrrole-3-carbonylamino)methyl)phenyl)methylenecarbamate
Conditions | Yield |
---|---|
With potassium carbonate In tetrahydrofuran; water at 20℃; for 1h; | 90% |
Conditions | Yield |
---|---|
Stage #1: p-chlorobenzamidine With triethylamine In tetrahydrofuran; water at 20℃; for 0.25h; Stage #2: n-hexyl chloroformate In tetrahydrofuran; water for 12h; | 89.6% |
methanesulfonic acid
1-methyl-2-[N-(4-amidino-phenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid N-(2-pyridyl)-N-2-(ethoxycarbonylethyl)-amide p-toluenesulfonic acid salt
n-hexyl chloroformate
Conditions | Yield |
---|---|
Stage #1: 1-methyl-2-[N-(4-amidino-phenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid N-(2-pyridyl)-N-2-(ethoxycarbonylethyl)-amide p-toluenesulfonic acid salt; n-hexyl chloroformate With potassium carbonate In water; acetone at 20 - 50℃; Stage #2: methanesulfonic acid In acetone at 30 - 36℃; for 0.333333h; Product distribution / selectivity; | 89% |
Stage #1: 1-methyl-2-[N-(4-amidino-phenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid N-(2-pyridyl)-N-2-(ethoxycarbonylethyl)-amide p-toluenesulfonic acid salt; n-hexyl chloroformate With potassium carbonate In methanol at 20℃; for 3h; Stage #2: methanesulfonic acid In water; acetone at 42℃; |
Conditions | Yield |
---|---|
With triethylamine In acetone at 0 - 20℃; for 1.5h; Product distribution / selectivity; Inert atmosphere; | 89% |
Stage #1: 1-methyl-2-[N-(4-amidinophenyl)-aminomethyl]benzimidazol-5-yl-carboxylicacid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)-amide hydrochloride With hydrogenchloride In 2-methyltetrahydrofuran; water at 25℃; pH=3.5; Stage #2: With potassium carbonate In 2-methyltetrahydrofuran; water at 25℃; for 0.5h; Stage #3: n-hexyl chloroformate In 2-methyltetrahydrofuran; water at 25℃; for 2h; | 83% |
Conditions | Yield |
---|---|
With triethylamine In dichloromethane at 0℃; Inert atmosphere; | 89% |
Conditions | Yield |
---|---|
With triethylamine In dichloromethane at 0℃; Inert atmosphere; | 89% |
n-hexyl chloroformate
Conditions | Yield |
---|---|
With pyridine at 0℃; for 1h; | 89% |
1-methyl-2-[N-(4-amidino-phenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid N-(2-pyridyl)-N-2-(ethoxycarbonylethyl)-amide p-toluenesulfonic acid salt
n-hexyl chloroformate
dabigatran etexilate
Conditions | Yield |
---|---|
With triethylamine In dichloromethane at 10 - 20℃; Large scale; | 88.94% |
With potassium carbonate In water; acetone at 15℃; Product distribution / selectivity; |
5-aminomethyl-2-[(3S)-3-methyl-2,6-dioxo-piperidin-3-yl]-isoindole-1,3-dione hydrochloride
n-hexyl chloroformate
Conditions | Yield |
---|---|
With N-ethyl-N,N-diisopropylamine In acetonitrile at 20℃; for 1h; | 88% |
Conditions | Yield |
---|---|
With potassium carbonate In water; acetone at 10 - 25℃; | 88% |
Stage #1: 3-({2-[(4-carbamimidoylphenylamino)methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}pyridin-2-yl-amino)propionic acid ethyl ester With potassium carbonate In tetrahydrofuran; water at 20℃; for 0.5h; Stage #2: n-hexyl chloroformate In tetrahydrofuran; water at 10℃; for 2h; | 78% |
n-hexyl chloroformate
ethyl 2-{[(4-{carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-carboxylate
ethyl 2-[[4-[(n-hexyloxycarbonyl)aminoiminomethyl]phenylamino]methyl]-1-methyl-1H-benzimidazole-5-carboxylate
Conditions | Yield |
---|---|
With sodium hydroxide In water; acetone at 10 - 25℃; | 87% |
Conditions | Yield |
---|---|
With sodium hydroxide In water; acetone at 20℃; for 1h; Reagent/catalyst; | 86.4% |
Stage #1: 3-({2-[(4-carbamimidoyl-phenylamino)methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}pyridin-2-ylamino)propionic acid ethyl ester hydrochloride With potassium carbonate In tetrahydrofuran; water at 0 - 5℃; for 0.5h; Stage #2: n-hexyl chloroformate In tetrahydrofuran; water at 0 - 5℃; | 72.7% |
With triethylamine In water; acetonitrile at 15℃; |
Conditions | Yield |
---|---|
With sodium hydroxide In acetone at 0 - 10℃; | 85.9% |
n-hexyl chloroformate
methyl (2RS)-2-(6-chloro-9H-carbazol-2-yl)propanoate
Conditions | Yield |
---|---|
With dmap; triethylamine In tetrahydrofuran at 100℃; for 3h; Microwave irradiation; | 85% |
Conditions | Yield |
---|---|
With potassium carbonate In ethanol; water; acetone at 28 - 32℃; for 0.333333h; | 85% |
With potassium carbonate In ethanol; water; acetone at 28 - 32℃; for 0.333333h; | 85% |
Conditions | Yield |
---|---|
With sodium hydride In tetrahydrofuran for 2h; | 85% |
The Carbonochloridic acid,hexyl ester, with CAS registry number 6092-54-2, belongs to the following product categories: (1)Acid Halides; (2)Carbonyl Compounds; (3)Organic Building Blocks. It has the systematic name of hexyl carbonochloridate. This chemical is a kind of clear colorless liquid. And the chemical formula of this chemical is C7H13ClO2.
Physical properties of Carbonochloridic acid,hexyl ester: (1)ACD/LogP: 3.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.57; (4)ACD/LogD (pH 7.4): 3.57; (5)ACD/BCF (pH 5.5): 301.95; (6)ACD/BCF (pH 7.4): 301.95; (7)ACD/KOC (pH 5.5): 2073.69; (8)ACD/KOC (pH 7.4): 2073.69; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.43; (14)Molar Refractivity: 41.1 cm3; (15)Molar Volume: 158.9 cm3; (16)Polarizability: 16.29×10-24cm3; (17)Surface Tension: 30.5 dyne/cm; (18)Density: 1.035 g/cm3; (19)Flash Point: 56.3 °C; (20)Enthalpy of Vaporization: 42.34 kJ/mol; (21)Boiling Point: 187.2 °C at 760 mmHg; (22)Vapour Pressure: 0.637 mmHg at 25°C.
Uses of p-Chloropropiophenone: it can be used to produce 2-hexyloxycarbonylamino-3-phenyl-proπonic acid. The yield is about 70%.
When you are using this chemical, please be cautious about it as the following:
The Carbonochloridic acid,hexyl ester is toxic by inhalation, in contact with skin and if swallowed. And this chemical may cause burns. When use it, wear suitable protective clothing, gloves and eye/face protection. After usinf it, take off immediately all contaminated clothing. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: ClC(=O)OCCCCCC
(2)InChI: InChI=1/C7H13ClO2/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3
(3)InChIKey: KIWBRXCOTCXSSZ-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C7H13ClO2/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3
(5)Std. InChIKey: KIWBRXCOTCXSSZ-UHFFFAOYSA-N
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