CAS No.5807-14-7,1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	5807-14-7
Name:	1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidine
Article Data:	17

Formula:	C₇H₁₃N₃
Molecular Weight:	139.2
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;
EINECS:	227-367-1
Density:	1.28 g/cm³
Melting Point:	125-130 °C
Boiling Point:	222.3 °C at 760 mmHg
Flash Point:	88.3 °C
Appearance:	WHITE TO YELLOW CRYSTALS
Hazard Symbols:	C
Risk Codes:	34
Safety:	26-36/37/39-45-27
Transport Information:	UN 1759
PSA:	27.63000
LogP:	-0.25630

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

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

: 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

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%

...Expand

: 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

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;

<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

Conditions	Yield
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

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

Conditions	Yield
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

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

...Expand

: 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

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

...Expand

: 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

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

...Expand

: 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

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;

Raw Materials

50-01-1

420-04-2

726-42-1

538-75-0

56-18-8

693-13-0

Downstream Products

1852-18-2

71-36-3

622-85-5

294-80-4

Total:89 Page 1 of 3 1 2 3 Next>>

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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