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| CAS No.: | 296-35-5 |
|---|---|
| Name: | 1,4,7,10,13,16-Hexaazacyclooctadecane |
| Molecular Structure: | |
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| Formula: | C12H30N6 |
| Molecular Weight: | 258.41 |
| Synonyms: | Hexacyclen; |
| EINECS: | 206-042-8 |
| Density: | 0.874 g/cm3 |
| Melting Point: | 147-152 ºC |
| Boiling Point: | 449.8 °C at 760 mmHg |
| Flash Point: | 243.9 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/38 |
| Safety: | 26-36 |
| PSA: | 72.18000 |
| LogP: | -0.48960 |
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Specification
This product is an organic compound with the formula C12H30N6. The IUPAC name of this chemical is 1,4,7,10,13,16-Hexaazacyclooctadecane. With the CAS registry number 296-35-5, it is also named as Hexacyclen. It belongs to the product categories of Crown Ethers; Functional Materials; Macrocycles for Host-Guest Chemistry. Its EINECS registry number is 206-042-8. In addition, the molecular weight is 258.4068.
Physical properties about this chemical are: (1)ACD/LogP: -3.51; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -8.64; (4)ACD/LogD (pH 7.4): -8.5; (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: 6; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 19.44 Å2; (13)Index of Refraction: 1.424; (14)Molar Refractivity: 75.42 cm3; (15)Molar Volume: 295.5 cm3; (16)Polarizability: 29.9×10-24 cm3; (17)Surface Tension: 27.6 dyne/cm; (18)Density: 0.874 g/cm3; (19)Flash Point: 243.9 °C; (20)Enthalpy of Vaporization: 70.85 kJ/mol; (21)Boiling Point: 449.8 °C at 760 mmHg; (22)Vapour Pressure: 2.78E-08 mmHg at 25 °C.
Preparation of 1,4,7,10,13,16-Hexaazacyclooctadecane: this chemical can be prepared by 1,4,7,10,13,16-Hexakis-(toluene-4-sulfonyl)-1,4,7,10,13,16-hexaaza-cyclooctadecane. This reaction needs reagent H2SO4 during the temperature between 100 °C and 105 °C. The reaction time is 50-70 hours and the yield is 75%.
Use of 1,4,7,10,13,16-Hexaazacyclooctadecane: it is used to produce other chemicals. For example, it is used to produce 1,4,7,10,13,16-Hexaaza-1,4,7,10,13,16-hexamethylcyclooctadecane. The reaction occurs with reagent Formic acid at the condition of heating for 72 hours. The yield is 92%.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes and skin. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: N1CCNCCNCCNCCNCCNCC1
(2) InChI: InChI=1/C12H30N6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h13-18H,1-12H2
(3) InChIKey: RVJABZUDCPZPPM-UHFFFAOYAX