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CAS No.: | 73963-42-5 |
---|---|
Name: | 5-(4-Chlorobutyl)-1-cyclohexanyl tetrazole |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C11H19ClN4 |
Molecular Weight: | 242.752 |
Synonyms: | 1-Cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole;1-Cyclohexyl-5-(4-chlorobutyl)tetrazole; |
Density: | 1.29 g/cm3 |
Melting Point: | 49-52 °C |
Boiling Point: | 425.2 °C at 760 mmHg |
Flash Point: | 210.9 °C |
Appearance: | white solid |
Hazard Symbols: | Xi |
Risk Codes: | Xi:; "> Xi:; |
PSA: | 43.60000 |
LogP: | 2.73980 |
N-(5-chloro-n-pentanoyl)cyclohexylamine
1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
Conditions | Yield |
---|---|
Stage #1: N-(5-chloro-n-pentanoyl)cyclohexylamine With phosphorus pentachloride In toluene at 20℃; for 3h; Stage #2: With trimethylsilylazide at 20℃; for 16h; | 93% |
With tris-(2-chloro-ethyl)-amine; phosphorus pentachloride 1.) r.t., 1 h, benzene, 2.) benzene, r.t., reflux, 2 h; Yield given. Multistep reaction; | |
Stage #1: N-(5-chloro-n-pentanoyl)cyclohexylamine With chloro-trimethyl-silane; sodium azide In toluene at 20℃; for 0.833333h; Inert atmosphere; Stage #2: With phosphorus pentachloride In toluene at 0 - 55℃; | 56 g |
5-chloro-valeric acid
cyclohexylamine
1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
Conditions | Yield |
---|---|
With trimethylsilylazide; trichlorophosphate In acetonitrile at 120℃; for 0.166667h; Microwave irradiation; | 65% |
phosphorus pentachloride
N-(5-chloro-n-pentanoyl)cyclohexylamine
1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
Conditions | Yield |
---|---|
With hydrogen azide In ethyl acetate; benzene |
3,4-dihydro-6-hydroxy-2(1H)-quinolinone
1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydrocarbostyril
Conditions | Yield |
---|---|
With potassium carbonate; sodium hydroxide; sodium sulfite In ethanol for 8h; Reflux; | 92.5% |
With potassium carbonate; sodium hydroxide; sodium sulfite In water at 92℃; for 6h; Solvent; Reagent/catalyst; Temperature; | 91.5% |
With potassium hydroxide In ethanol at 80℃; for 12h; Solvent; Reagent/catalyst; Temperature; Inert atmosphere; Sealed tube; | 90% |
1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
1-cyclohexyl-5-(4-chlorobutyl)tetrazole-3-oxide
Conditions | Yield |
---|---|
With acetonitrile complex of hypofluorous acid In dichloromethane at 0℃; | 90% |
3-bromo-4-nitrophenol
1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
Conditions | Yield |
---|---|
With sodium hydroxide In butan-1-ol for 8h; Reagent/catalyst; Solvent; Reflux; | 90% |
3,4-dihydro-6-hydroxy-2(1H)-quinolinone
1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
A
6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)-butoxy]-1-[4-(1-cyclohexyl-1H-tetrazol-5-yl)-butyl]-3,4-dihydro-1H-quinolin-2-one
B
6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydrocarbostyril
C
OPC 13015
Conditions | Yield |
---|---|
With 1,8-diazabicyclo[5.4.0]undec-7-ene In ethanol at 75 - 80℃; | A n/a B 89% C n/a |
5-hydroxy-2-nitrobenzaldehyde ethylene acetal
1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
5-<4-(1-cyclohexy-1H-5-tetrazolyl)butoxy>-2-nitrobenzaldehyde ethylene acetal
Conditions | Yield |
---|---|
With potassium carbonate In N,N-dimethyl-formamide at 120℃; for 6h; | 87% |
6-hydroxy-1H-quinolin-2-one
1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
OPC 13015
Conditions | Yield |
---|---|
With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 7h; | 85% |
With potassium hydroxide In isopropyl alcohol for 4h; Heating; | 37% |
6-hydroxyquinoline
1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]quinoline
Conditions | Yield |
---|---|
With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 7h; | 80% |
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The 5-(4-Chlorobutyl)-1-cyclohexanyl tetrazole with cas registry number of 73963-42-5 is also called 5-(4-Chlorobutyl)-1-cyclohexyl-1H-tetrazole which is also its systematic name. It is white solid. It belongs to the following categories: Tetrazoles; Heterocycles. It is used as intermediate of cilostazol.
The physical properties about this chemical are: (1)ACD/LogP: 2.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.61; (4)ACD/LogD (pH 7.4): 2.61; (5)ACD/BCF (pH 5.5): 56.73; (6)ACD/BCF (pH 7.4): 56.73; (7)ACD/KOC (pH 5.5): 626.59; (8)ACD/KOC (pH 7.4): 626.59; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.622; (13)Molar Refractivity: 65.85 cm3; (14)Molar Volume: 186.9 cm3; (15)Surface Tension: 47.8 dyne/cm; (16)Density: 1.29 g/cm3; (17)Flash Point: 210.9 °C; (18)Enthalpy of Vaporization: 67.98 kJ/mol; (19)Boiling Point: 425.2 °C at 760 mmHg; (20)Vapour Pressure: 1.95E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: ClCCCCc1nnnn1C2CCCCC2;
(2)InChI: InChI=1/C11H19ClN4/c12-9-5-4-8-11-13-14-15-16(11)10-6-2-1-3-7-10/h10H,1-9H2;
(3)InChIKey: INTQSGGUSUSCTJ-UHFFFAOYAP