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| CAS No.: | 156970-79-5 |
|---|---|
| Name: | 1,7-Dibenzyl-1,4,7,10-tetraazacyclododecane |
| Molecular Structure: | |
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| Formula: | C22H32N4 |
| Molecular Weight: | 352.523 |
| Synonyms: | N(1),N(7)-Dibenzylcyclen; |
| Density: | 1.026 g/cm3 |
| Boiling Point: | 494.563 °C at 760 mmHg |
| Flash Point: | 262.222 °C |
| Appearance: | white powder |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 30.54000 |
| LogP: | 2.71700 |
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Specification
The 1,4,7,10-Tetraazacyclododecane,1,7-bis(phenylmethyl)-, with the CAS registry number 156970-79-5, is also known as N(1),N(7)-Dibenzylcyclen. This chemical's molecular formula is C22H32N4 and molecular weight is 355.46. What's more, its systematic name is 1,7-dibenzyl-1,4,7,10-tetraazacyclododecane. It should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from oxides and water.
Physical properties of 1,4,7,10-Tetraazacyclododecane,1,7-bis(phenylmethyl)- are: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -1; (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: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 30.54 Å2; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 109.056 cm3; (15)Molar Volume: 343.677 cm3; (16)Polarizability: 43.233×10-24cm3; (17)Surface Tension: 38.82 dyne/cm; (18)Density: 1.026 g/cm3; (19)Flash Point: 262.222 °C; (20)Enthalpy of Vaporization: 76.193 kJ/mol; (21)Boiling Point: 494.563 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: N1(CCNCCN(CCNCC1)Cc2ccccc2)Cc3ccccc3
(2)Std. InChI: InChI=1S/C22H32N4/c1-3-7-21(8-4-1)19-25-15-11-23-13-17-26(18-14-24-12-16-25)20-22-9-5-2-6-10-22/h1-10,23-24H,11-20H2
(3)Std. InChIKey: CLXIHHGLHPVIIQ-UHFFFAOYSA-N