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Cas Database |
| 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 |
|
Hazard Symbols |
 C
|
| 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 | Yield |
|---|---|
| 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
- 616-38-6
carbonic acid dimethyl ester
- 5807-14-7
1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| With [ς:η1:η5-(OCH2)(Me2NCH2)C2B9H9]Ti-(NMe2) In toluene at 115℃; for 240h; | 76% |
| With 2-Butoxyethanol at 23 - 170℃; for 15h; |
- 5807-14-7
1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine
| Conditions | Yield |
|---|---|
| With potassium hydroxide |
- 229311-99-3
1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine tetraphenylborate
B
- 5807-14-7
1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| In Triethylene glycol dimethyl ether at 100 - 230℃; Product distribution / selectivity; Inert atmosphere; |
- 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 | Yield |
|---|---|
| In (2)H8-toluene at 24.84℃; Kinetics; Inert atmosphere; |
- 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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 | Yield |
|---|---|
| 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.
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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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