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

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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
Solubility Melting Point 125-130 °C
Formula C7H13N3 Boiling Point 222.3 °C at 760 mmHg
Molecular Weight 139.20 Flash Point 88.3 °C
Transport Information UN 1759 Appearance
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;

 

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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