Product Name

  • Name

    5-(4-Chlorobutyl)-1-cyclohexanyl tetrazole

  • EINECS
  • CAS No. 73963-42-5
  • Article Data5
  • CAS DataBase
  • Density 1.29 g/cm3
  • Solubility
  • Melting Point 49-52 °C
  • Formula C11H19ClN4
  • Boiling Point 425.2 °C at 760 mmHg
  • Molecular Weight 242.752
  • Flash Point 210.9 °C
  • Transport Information
  • Appearance white solid
  • Safety
  • Risk Codes  Xi:;
  • Molecular Structure Molecular Structure of 73963-42-5 (5-(4-Chlorobutyl)-1-cyclohexanyl tetrazole)
  • Hazard Symbols IrritantXi
  • Synonyms 1-Cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole;1-Cyclohexyl-5-(4-chlorobutyl)tetrazole;
  • PSA 43.60000
  • LogP 2.73980

Synthetic route

N-(5-chloro-n-pentanoyl)cyclohexylamine
15865-18-6

N-(5-chloro-n-pentanoyl)cyclohexylamine

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
73963-42-5

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole

Conditions
ConditionsYield
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
1119-46-6

5-chloro-valeric acid

cyclohexylamine
108-91-8

cyclohexylamine

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
73963-42-5

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole

Conditions
ConditionsYield
With trimethylsilylazide; trichlorophosphate In acetonitrile at 120℃; for 0.166667h; Microwave irradiation;65%
phosphorus pentachloride
10026-13-8, 874483-75-7

phosphorus pentachloride

N-(5-chloro-n-pentanoyl)cyclohexylamine
15865-18-6

N-(5-chloro-n-pentanoyl)cyclohexylamine

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
73963-42-5

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole

Conditions
ConditionsYield
With hydrogen azide In ethyl acetate; benzene
3,4-dihydro-6-hydroxy-2(1H)-quinolinone
54197-66-9

3,4-dihydro-6-hydroxy-2(1H)-quinolinone

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
73963-42-5

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole

6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydrocarbostyril
73963-72-1

6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydrocarbostyril

Conditions
ConditionsYield
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
73963-42-5

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole

1-cyclohexyl-5-(4-chlorobutyl)tetrazole-3-oxide
1221230-57-4

1-cyclohexyl-5-(4-chlorobutyl)tetrazole-3-oxide

Conditions
ConditionsYield
With acetonitrile complex of hypofluorous acid In dichloromethane at 0℃;90%
3-bromo-4-nitrophenol
5470-65-5

3-bromo-4-nitrophenol

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
73963-42-5

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole

C17H22BrN5O3

C17H22BrN5O3

Conditions
ConditionsYield
With sodium hydroxide In butan-1-ol for 8h; Reagent/catalyst; Solvent; Reflux;90%
3,4-dihydro-6-hydroxy-2(1H)-quinolinone
54197-66-9

3,4-dihydro-6-hydroxy-2(1H)-quinolinone

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
73963-42-5

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
865792-18-3

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
73963-72-1

6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydrocarbostyril

C

OPC 13015
73963-62-9

OPC 13015

Conditions
ConditionsYield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In ethanol at 75 - 80℃;A n/a
B 89%
C n/a
...Expand
5-hydroxy-2-nitrobenzaldehyde ethylene acetal
98454-56-9

5-hydroxy-2-nitrobenzaldehyde ethylene acetal

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
73963-42-5

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole

5-<4-(1-cyclohexy-1H-5-tetrazolyl)butoxy>-2-nitrobenzaldehyde ethylene acetal
98454-57-0

5-<4-(1-cyclohexy-1H-5-tetrazolyl)butoxy>-2-nitrobenzaldehyde ethylene acetal

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 120℃; for 6h;87%
6-hydroxy-1H-quinolin-2-one
19315-93-6

6-hydroxy-1H-quinolin-2-one

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
73963-42-5

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole

OPC 13015
73963-62-9

OPC 13015

Conditions
ConditionsYield
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
580-16-5

6-hydroxyquinoline

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
73963-42-5

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole

6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]quinoline
1140833-77-7

6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]quinoline

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 7h;80%
6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-1-hydroxyquinolin-2-one
1140833-81-3

6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-1-hydroxyquinolin-2-one

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
73963-42-5

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole

1,6-bis[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-1H-quinolin-2-one
1140833-72-2

1,6-bis[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-1H-quinolin-2-one

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 7h;75%
4-(4-chloropyridin-2-yl)morpholine

4-(4-chloropyridin-2-yl)morpholine

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
73963-42-5

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole

4-(4-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butyl)pyridin-2-yl)morpholine

4-(4-(4-(1-cyclohexyl-1H-tetrazol-5-yl)butyl)pyridin-2-yl)morpholine

Conditions
ConditionsYield
With 2,2'-biimidazole; (1,2-dimethoxyethane)dichloronickel(II); (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; N-(adamantan-1-yl)-1,1,1,3,3,3-hexamethyl-2-(trimethylsilyl)trisilan-2-amine; N,N,N',N'-tetramethylguanidine In tert-Amyl alcohol; N,N-dimethyl acetamide at 50 - 55℃; for 18h; Inert atmosphere; Irradiation;64%
1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
73963-42-5

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole

6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydrocarbostyril
73963-72-1

6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydrocarbostyril

Conditions
ConditionsYield
Stage #1: 3,4-dihydro-6-hydroxy-2(1H)-quinolinone With 1,8-diazabicyclo[5.4.0]undec-7-ene In ethanol for 6.5h; Heating / reflux; Molecular sieve;
Stage #2: 1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole In ethanol for 6.5h; Product distribution / selectivity; Heating / reflux;		40.2%
Multi-step reaction with 4 steps
1: sodium hydroxide / butan-1-ol / 8 h / Reflux
2: iron; ammonium chloride; acetic acid / methanol; water / 5 h / 45 °C / Reflux
3: triethylamine / dichloromethane / 3 h / 0 °C
4: N-ethyl-N,N-diisopropylamine; tetrakis(triphenylphosphine) palladium(0) / acetonitrile / 10 h / Inert atmosphere; Reflux
View Scheme
1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
73963-42-5

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole

C8(14)CH9NO2

C8(14)CH9NO2

C19(14)CH27N5O2

C19(14)CH27N5O2

6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydrocarbostyril
73963-72-1

6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydrocarbostyril

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
73963-42-5

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole

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
865792-18-3

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

Conditions
ConditionsYield
With sodium hydride In DMF (N,N-dimethyl-formamide) at 10 - 15℃; for 27.5h;
1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
73963-42-5

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole

C17H24BrN5O

C17H24BrN5O

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: sodium hydroxide / butan-1-ol / 8 h / Reflux
2: iron; ammonium chloride; acetic acid / methanol; water / 5 h / 45 °C / Reflux
View Scheme
1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole
73963-42-5

1-cyclohexyl-5-(4-chlorobutyl)-1,2,3,4-tetrazole

C20H26BrN5O2

C20H26BrN5O2

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: sodium hydroxide / butan-1-ol / 8 h / Reflux
2: iron; ammonium chloride; acetic acid / methanol; water / 5 h / 45 °C / Reflux
3: triethylamine / dichloromethane / 3 h / 0 °C
View Scheme

5-(4-Chlorobutyl)-1-cyclohexanyl tetrazole Specification

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

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