Product Name

  • Name

    Homopiperazine

  • EINECS 208-016-1
  • CAS No. 505-66-8
  • Article Data18
  • CAS DataBase
  • Density 0.861 g/cm3
  • Solubility Soluble in water.
  • Melting Point 38-40 ºC
  • Formula C5H12N2
  • Boiling Point 169 ºC at 760 mmHg
  • Molecular Weight 100.164
  • Flash Point 64.4 ºC
  • Transport Information UN 3259 8/PG 2
  • Appearance white to light yellow crystalline mass
  • Safety 26-36/37/39-45-27
  • Risk Codes 21-34
  • Molecular Structure Molecular Structure of 505-66-8 (Homopiperazine)
  • Hazard Symbols IrritantXi; CorrosiveC
  • Synonyms 1,4-Diazacycloheptane;Hexahydro-1,4-diazepine;Hexahydro-1H-1,4-diazepine;Perhydro-1,4-diazepine;Trimethyleneethylenediamine;
  • PSA 24.06000
  • LogP 0.22690

Synthetic route

C15H28N2O4

C15H28N2O4

1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

Conditions
ConditionsYield
With sodium hydroxide In ethanol for 3h; Reflux;87%
C5H10Br2N2

C5H10Br2N2

1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

Conditions
ConditionsYield
With sodium hydroxide In toluene Autoclave; Reflux; Large scale;85%
1,4-bistrifluoroacetyl homopiperazine

1,4-bistrifluoroacetyl homopiperazine

1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

Conditions
ConditionsYield
Stage #1: 1,4-bistrifluoroacetyl homopiperazine With hydrogenchloride In ethanol at 40℃; for 5h; Autoclave; Large scale;
Stage #2: With sodium hydroxide In water; toluene at 20℃; for 1h; Autoclave; Large scale;		83.05%
2-[(3-aminopropyl)amino]ethanol
4461-39-6

2-[(3-aminopropyl)amino]ethanol

1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

Conditions
ConditionsYield
With hydrogen bromide
With 1,4-dioxane; hydrogen; nickel at 200℃; under 14710.2 Torr;
N,N'-Di(phenylsulphonyl)hexahydro-1,4-diazepin
5451-44-5

N,N'-Di(phenylsulphonyl)hexahydro-1,4-diazepin

1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

Conditions
ConditionsYield
With sulfuric acid
ethylene glycol
107-21-1

ethylene glycol

Trimethylenediamine
109-76-2

Trimethylenediamine

1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

Conditions
ConditionsYield
With 1,4-dioxane; hydrogen; nickel at 200℃; under 29420.3 Torr;
1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

2-fluoropyridine
372-48-5

2-fluoropyridine

1,4-bis-(2-pyridyl)-1,4-diazacycloheptane
131119-29-4

1,4-bis-(2-pyridyl)-1,4-diazacycloheptane

Conditions
ConditionsYield
With triethylamine; Polytetrafluoroethylene In tetrahydrofuran at 100℃; under 6000480 Torr; for 96h;100%
With triethylamine In tetrahydrofuran at 100℃; under 6000480 Torr; for 96h;100%
1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

benzoyl chloride
98-88-4

benzoyl chloride

2-Methoxybenzoyl chloride
21615-34-9

2-Methoxybenzoyl chloride

(4-benzoyl-[1,4]diazepan-1-yl)-(2-methoxy-phenyl)-methanone

(4-benzoyl-[1,4]diazepan-1-yl)-(2-methoxy-phenyl)-methanone

Conditions
ConditionsYield
Stage #1: 1,4-Diazacycloheptane With n-butyllithium In tetrahydrofuran at 20℃; for 1h; Metallation;
Stage #2: benzoyl chloride In tetrahydrofuran Acylation;
Stage #3: 2-Methoxybenzoyl chloride In tetrahydrofuran Acylation;		100%
...Expand
1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

5-(2,6-dimethoxyphenyl)penta-(2E,4E)-dienoic acid

5-(2,6-dimethoxyphenyl)penta-(2E,4E)-dienoic acid

1,4-bis[5-(2,6-dimethoxyphenyl)penta-(2E,4E)-dienoyl]hexahydro-1,4-diazepine

1,4-bis[5-(2,6-dimethoxyphenyl)penta-(2E,4E)-dienoyl]hexahydro-1,4-diazepine

Conditions
ConditionsYield
100%
1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

(E,E)-5-(3,4,5-trimethoxyphenyl)-2,4-pentadienoic acid
28010-23-3

(E,E)-5-(3,4,5-trimethoxyphenyl)-2,4-pentadienoic acid

1,4-bis[5-(3,4,5-trimethoxyphenyl)penta-(2E,4E)-dienoyl]hexahydro-1,4-diazepine

1,4-bis[5-(3,4,5-trimethoxyphenyl)penta-(2E,4E)-dienoyl]hexahydro-1,4-diazepine

Conditions
ConditionsYield
100%
1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

N-(tert-butyloxycarbonyl)-O-(phenylmethyl)-L-tyrosine 4-nitrophenol ester
13512-59-9

N-(tert-butyloxycarbonyl)-O-(phenylmethyl)-L-tyrosine 4-nitrophenol ester

N-(tert-butyloxycarbonyl)-O-(phenylmethyl)-L-tyrosine, 1-homopiperazine amide
636607-88-0

N-(tert-butyloxycarbonyl)-O-(phenylmethyl)-L-tyrosine, 1-homopiperazine amide

Conditions
ConditionsYield
In dichloromethane at 20℃; for 2h;100%
1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

ethyl 2-chloro-5-oxo-5H-benzo[4,5]thiazolo[3,2-a][1,8]naphthyridine-6-carboxylate
881633-93-8

ethyl 2-chloro-5-oxo-5H-benzo[4,5]thiazolo[3,2-a][1,8]naphthyridine-6-carboxylate

ethyl 2-(1,4-diazepan-1-yl)-5-oxo-5H-benzo[4,5]thiazolo[3,2-a][1,8]naphthyridine-6-carboxylate

ethyl 2-(1,4-diazepan-1-yl)-5-oxo-5H-benzo[4,5]thiazolo[3,2-a][1,8]naphthyridine-6-carboxylate

Conditions
ConditionsYield
In acetonitrile at 80℃; for 18h;100%
1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonyl chloride
1061596-54-0

4,4-dimethyl-2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonyl chloride

6-(1,4-diazepan-1-ylsulfonyl)-4,4-dimethyl-3,4-dihydroquinolin-2(1H)-one
1061596-63-1

6-(1,4-diazepan-1-ylsulfonyl)-4,4-dimethyl-3,4-dihydroquinolin-2(1H)-one

Conditions
ConditionsYield
In dichloromethane at 0 - 20℃;98%
1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

formaldehyd
50-00-0

formaldehyd

2,4-di-tert-Butylphenol
96-76-4

2,4-di-tert-Butylphenol

N,N'-bis(2-hydroxy-3,5-di tertiarybutylbenzyl)homopiperazine
527672-96-4

N,N'-bis(2-hydroxy-3,5-di tertiarybutylbenzyl)homopiperazine

Conditions
ConditionsYield
In water for 24h; Mannich Aminomethylation; Inert atmosphere; Schlenk technique; Reflux;98%
Stage #1: 1,4-Diazacycloheptane; formaldehyd In methanol for 3h; Reflux;
Stage #2: 2,4-di-tert-Butylphenol In methanol for 12h; Reflux;		80%
In methanol; water for 24h; Mannich reaction; Reflux;24%
...Expand
1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

5-(5-Chlorosulphonyl-2-ethoxyphenyl)-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one
139756-22-2

5-(5-Chlorosulphonyl-2-ethoxyphenyl)-1-methyl-3-n-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

5-(5-(1,4-diazepane-1-ylsulfonyl)-2-ethoxyphenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
1352238-20-0

5-(5-(1,4-diazepane-1-ylsulfonyl)-2-ethoxyphenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one

Conditions
ConditionsYield
With triethylamine In ethanol at 0 - 10℃; for 1h; Concentration; Inert atmosphere;98%
1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

16-(3,5,6-Trichloro-4-trifluoromethyl-pyridin-2-yl)-1,4,7,10,13-pentaoxa-16-aza-cyclooctadecane

16-(3,5,6-Trichloro-4-trifluoromethyl-pyridin-2-yl)-1,4,7,10,13-pentaoxa-16-aza-cyclooctadecane

C41H58Cl4F6N6O10

C41H58Cl4F6N6O10

Conditions
ConditionsYield
With triethylamine In tetrahydrofuran at 100℃; under 6000480 Torr; for 96h;97%
1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

ammonium formate
16712-16-6, 64165-14-6, 65387-22-6, 70179-79-2, 540-69-2

ammonium formate

1,4-Diformyl-homopiperazin

1,4-Diformyl-homopiperazin

Conditions
ConditionsYield
In acetonitrile for 8.5h; Formylation;97%
1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

5-(2-methoxyphenyl)penta-(2E,4E)-dienoic acid

5-(2-methoxyphenyl)penta-(2E,4E)-dienoic acid

1,4-bis[5-(2-methoxyphenyl)penta-(2E,4E)-dienoyl]hexahydro-1,4-diazepine

1,4-bis[5-(2-methoxyphenyl)penta-(2E,4E)-dienoyl]hexahydro-1,4-diazepine

Conditions
ConditionsYield
97%
1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

5-(pyridin-3-yl)-2,4-pentadieneoic acid
118420-15-8

5-(pyridin-3-yl)-2,4-pentadieneoic acid

1,4-bis[5-(3-pyridyl)penta-(2E,4E)-dienoyl]hexahydro-1,4-diazepine

1,4-bis[5-(3-pyridyl)penta-(2E,4E)-dienoyl]hexahydro-1,4-diazepine

Conditions
ConditionsYield
97%
1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

3-(3,4-dihydro-6,7-dimethoxy-2-naphthyl)prop-(2E)-enoic acid

3-(3,4-dihydro-6,7-dimethoxy-2-naphthyl)prop-(2E)-enoic acid

1,4-bis[3-(3,4-dihydro-6,7-dimethoxy-2-naphthyl)prop-(2E)-enoyl]hexahydro-1,4-diazepine

1,4-bis[3-(3,4-dihydro-6,7-dimethoxy-2-naphthyl)prop-(2E)-enoyl]hexahydro-1,4-diazepine

Conditions
ConditionsYield
97%
1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

2-bromo-pyridine
109-04-6

2-bromo-pyridine

1,4-bis-(2-pyridyl)-1,4-diazacycloheptane
131119-29-4

1,4-bis-(2-pyridyl)-1,4-diazacycloheptane

Conditions
ConditionsYield
With triethylamine; Polytetrafluoroethylene In tetrahydrofuran at 100℃; under 6000480 Torr; for 96h;96%
1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

(E)-3-(3-quinolyl)-2-propenoic acid hydrochloride

(E)-3-(3-quinolyl)-2-propenoic acid hydrochloride

1,4-bis[3-(3-quinolyl)prop-(2E)-enoyl]hexahydro-1,4-diazepine

1,4-bis[3-(3-quinolyl)prop-(2E)-enoyl]hexahydro-1,4-diazepine

Conditions
ConditionsYield
96%
1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

benzyl chloride
100-44-7

benzyl chloride

1,4-dibenzylhomopiperazine
21637-41-2

1,4-dibenzylhomopiperazine

Conditions
ConditionsYield
With sodium carbonate In ethanol for 20h; Heating;96%
1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

2-nitrobenzyl chloride
612-23-7

2-nitrobenzyl chloride

2-((4-(2-nitrobenzyl)-1,4-diazepan-1-yl)methyl) benzenamine

2-((4-(2-nitrobenzyl)-1,4-diazepan-1-yl)methyl) benzenamine

Conditions
ConditionsYield
With potassium carbonate In acetonitrile for 48h; Reflux;95.8%
1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

1-chloro-2-(3,4,5-trimethoxyphenyl)ethane
50987-66-1

1-chloro-2-(3,4,5-trimethoxyphenyl)ethane

1,4-bis<2-(3,4,5-trimethoxyphenyl)ethyl>perhydro-1,4-diazepine

1,4-bis<2-(3,4,5-trimethoxyphenyl)ethyl>perhydro-1,4-diazepine

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide; toluene for 14h; Heating;95%
1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

16-(6-Chloro-3-nitro-pyridin-2-yl)-1,4,7,10,13-pentaoxa-16-aza-cyclooctadecane

16-(6-Chloro-3-nitro-pyridin-2-yl)-1,4,7,10,13-pentaoxa-16-aza-cyclooctadecane

C39H62N8O14

C39H62N8O14

Conditions
ConditionsYield
With triethylamine In tetrahydrofuran at 100℃; under 6000480 Torr; for 144h;95%
1,4-Diazacycloheptane
505-66-8

1,4-Diazacycloheptane

5-(3,5-dimethoxyphenyl)penta-(2E,4E)-dienoic acid
74333-64-5

5-(3,5-dimethoxyphenyl)penta-(2E,4E)-dienoic acid

1,4-bis[5-(3,5-dimethoxyphenyl)penta-(2E,4E)-dienoyl]hexahydro-1,4-diazepine

1,4-bis[5-(3,5-dimethoxyphenyl)penta-(2E,4E)-dienoyl]hexahydro-1,4-diazepine

Conditions
ConditionsYield
95%

Homopiperazine Consensus Reports

Reported in EPA TSCA Inventory.

Homopiperazine Specification

The Homopiperazine, with its CAS registry number 505-66-8, has the IUPAC name of 1,4-diazepane. For being a kind of white to light yellow crystalline mass, it is sensitive to air and hygroscopic, with its product categories including piperaizine.

The characteristics of this chemical are as below: (1)ACD/LogP: -0.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.43; (4)ACD/LogD (pH 7.4): -3.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 6.48; (13)Index of Refraction: 1.425; (14)Molar Refractivity: 29.75 cm3; (15)Molar Volume: 116.2 cm3; (16)Polarizability: 11.79×10-24 cm3; (17)Surface Tension: 27.3 dyne/cm; (18)Density: 0.861 g/cm3; (19)Flash Point: 64.4 °C; (20)Enthalpy of Vaporization: 40.54 kJ/mol; (21)Boiling Point: 169 °C at 760 mmHg; (22)Vapour Pressure: 1.57 mmHg at 25°C; (23)Exact Mass: 100.100048; (24)MonoIsotopic Mass: 100.100048; (25)Topological Polar Surface Area: 24.1; (26)Heavy Atom Count: 7; (27)Complexity: 39.3; (28)Covalently-Bonded Unit Count: 1.

Use of this chemical: Homopiperazine could react with 2-bromo-thiazole to produce 1,4-bis-(2-thiazolyl)-1,4-diazacycloheptane. This reaction could happen in the presence of the reagent of triethylamin and the solvent of tetrahydrofuran, and it needs the reaction time of 4 days, the reaction temp. of 100 ℃ and the reaction pressure of 6.00048E+06.

When you are dealing with this chemical, you should be cautious. For one thing, it is irritant which may cause inflammation to the skin or other mucous membranes. And it is harmful if in contact with skin and then may causes burns; For another thing, it is corrosive which may destroy living tissue on contact. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice, and if in case of accident or if you feel unwell seek medical advice immediately (show the label where possible). And if contact, take off immediately all contaminated clothing.

Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: C1CNCCNC1
(2)InChI: InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2
(3)InChIKey: FQUYSHZXSKYCSY-UHFFFAOYSA-N 

Below are the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin 1050uL/kg (1.05mL/kg)   American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.
 
rat LD50 oral 2830mg/kg (2830mg/kg)   American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.
 

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