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1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidine

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Name

1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidine

EINECS 227-367-1
CAS No. 5807-14-7 Density 1.28 g/cm3
PSA 27.63000 LogP -0.25630
Solubility N/A Melting Point 125-130 °C
Formula C7H13N3 Boiling Point 222.3 °C at 760 mmHg
Molecular Weight 139.2 Flash Point 88.3 °C
Transport Information UN 1759 Appearance WHITE TO YELLOW CRYSTALS
Safety 26-36/37/39-45-27 Risk Codes 34
Molecular Structure Molecular Structure of 5807-14-7 (1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidine) Hazard Symbols CorrosiveC
Synonyms

2H-Pyrimido[1,2-a]pyrimidine,3,4,6,7,8,9-hexahydro- (7CI);1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidine;1,5,7-Triazabicyclo[4.4.0]dec-5-ene;1,5,9-Triazabicyclo[4.4.0]dec-9-ene;

Article Data 17

1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidine Synthetic route

56-18-8

bis(3-aminopropyl)amine

50-01-1

guanidine hydrochloride

5807-14-7

1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine

Conditions
ConditionsYield
Stage #1: bis(3-aminopropyl)amine; guanidine hydrochloride With hydrogenchloride at 155℃;
Stage #2: With sodium methylate In methanol
93%
With anion exchange resin (D201) In water; 1,3,5-trimethyl-benzene at 120℃; for 9h; Temperature; Autoclave; Inert atmosphere;55%
56-18-8

bis(3-aminopropyl)amine

isooctyltriethoxysilane

616-38-6

carbonic acid dimethyl ester

5807-14-7

1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine

Conditions
ConditionsYield
Stage #1: bis(3-aminopropyl)amine; carbonic acid dimethyl ester at 60 - 250℃; for 4h;
Stage #2: isooctyltriethoxysilane at 250℃; for 9h; Temperature; Reagent/catalyst;
87%
56-18-8

bis(3-aminopropyl)amine

726-42-1

di-p-tolylcarbodiimide

5807-14-7

1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine

Conditions
ConditionsYield
With [ς:η1:η5-(OCH2)(Me2NCH2)C2B9H9]Ti-(NMe2) In toluene at 115℃; for 240h;76%
With 2-Butoxyethanol at 23 - 170℃; for 15h;
<3-chloro-propyl>-<1,4,5,6-tetrahydro-pyrimidin-2-yl>-amine hydrochloride

<3-chloro-propyl>-<1,4,5,6-tetrahydro-pyrimidin-2-yl>-amine hydrochloride

5807-14-7

1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine

Conditions
ConditionsYield
With potassium hydroxide
229311-99-3

1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine tetraphenylborate

A

C24H21B

B

5807-14-7

1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine

Conditions
ConditionsYield
In acetonitrile Quantum yield; Kinetics; Mechanism; Time; Concentration; UV-irradiation at 254 nm; Inert atmosphere;
13173-07-4

1-(3-aminopropyl)tetrahydro-2(1H)-pyrimidinone

5807-14-7

1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine

Conditions
ConditionsYield
In Triethylene glycol dimethyl ether at 100 - 230℃; Product distribution / selectivity; Inert atmosphere;

7-acetyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene

109-73-9

N-butylamine

A

1119-49-9

N-butylacetamide

B

5807-14-7

1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine

Conditions
ConditionsYield
In (2)H8-toluene at 24.84℃; Kinetics; Inert atmosphere;

7-acetyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene

100-51-6

benzyl alcohol

A

140-11-4

Benzyl acetate

B

5807-14-7

1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine

Conditions
ConditionsYield
In (2)H8-toluene at 24.84℃; Kinetics; Inert atmosphere;
56-18-8

bis(3-aminopropyl)amine

127099-85-8, 780722-26-1

N-Cyanoguanidine

A

108-78-1

2,4,6-triamino-s-triazine

B

5807-14-7

1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine

Conditions
ConditionsYield
In 2-Butoxyethanol at 60 - 170℃; for 2h; Inert atmosphere;A 47 %Spectr.
B 34 %Spectr.
56-18-8

bis(3-aminopropyl)amine

127099-85-8, 780722-26-1

N-Cyanoguanidine

5807-14-7

1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine

Conditions
ConditionsYield
With carbon dioxide In 2-Butoxyethanol at 60 - 130℃; for 6h;57 %Spectr.
With toluene-4-sulfonic acid at 220 - 230℃; for 6h; Inert atmosphere;

1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidine Specification

The IUPAC name of 1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidine is 3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine. With the CAS registry number 5807-14-7, it is also named as 2H-Pyrimido[1,2-a]pyrimidine,1,3,4,6,7,8-hexahydro-. The product's category is Heterocyclic Compound. Besides, it should be stored in closed, cool and dry place. In addition, its molecular formula is C7H13N3 and molecular weight is 139.20.

The other characteristics of this product can be summarized as: (1)EINECS: 227-367-1; (2)ACD/LogP: -1.08; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -3.08; (5)ACD/LogD (pH 7.4): -3.08; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 3; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 0; (13)Index of Refraction: 1.656; (14)Molar Refractivity: 39.76 cm3; (15)Molar Volume: 108.2 cm3; (16)Surface Tension: 50.6 dyne/cm; (17)Density: 1.28 g/cm3; (18)Flash Point: 88.3 °C; (19)Melting point: 125-130 °C; (20)Enthalpy of Vaporization: 45.88 kJ/mol; (21)Boiling Point: 222.3 °C at 760 mmHg; (22)Vapour Pressure: 0.102 mmHg at 25 °C.

Uses of 1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidine: it can react with 1,2-Bis-(toluene-4-sulfonyloxy)-ethane to get Hexahydro-2a,5a,8a-triaza-acenaphthylene.



This reaction needs KOH, KBr, NaBH4 and Toluene at ambient temperature for 42.5 hours. The yield is 79 %.

When you are using this chemical, please be cautious about it as the following: it may cause burns. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. Moreover, you should wear suitable protective clothing, gloves and eye/face protection. And please take off immediately all contaminated clothing. Additionally, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)SMILES: N\2=C1/NCCCN1CCC/2
(2)InChI: InChI=1/C7H13N3/c1-3-8-7-9-4-2-6-10(7)5-1/h1-6H2,(H,8,9)
(3)InChIKey: FVKFHMNJTHKMRX-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C7H13N3/c1-3-8-7-9-4-2-6-10(7)5-1/h1-6H2,(H,8,9)
(5)Std. InChIKey: FVKFHMNJTHKMRX-UHFFFAOYSA-N

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