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1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid,tris(1,1-dimethylethyl) ester

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1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid,tris(1,1-dimethylethyl) ester

EINECS 635-018-3
CAS No. 122555-91-3 Density 1.022 g/cm3
PSA 100.65000 LogP 1.66320
Solubility N/A Melting Point 181-183℃
Formula C26H50N4O6 Boiling Point 561.6 °C at 760 mmHg
Molecular Weight 514.706 Flash Point 293.4 °C
Transport Information N/A Appearance N/A
Safety 26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 122555-91-3 (TRI-T-BUTYL 1 4 7 10-TETRAAZACYCLODODECA) Hazard Symbols IrritantXi
Synonyms

Tri-tert-butyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate;

Article Data 1

1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid,tris(1,1-dimethylethyl) ester Specification

The CAS registry number of 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid,tris(1,1-dimethylethyl) ester is 122555-91-3. The systematic name is tri-tert-butyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate. In addition, the molecular formula is C26H50N4O6 and the molecular weight is 514.70. What's more, it should be stored in a cool and dry place.

Physical properties about 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid,tris(1,1-dimethylethyl) ester are: (1)ACD/LogP: 4.21; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.2; (4)ACD/LogD (pH 7.4): 3.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 61.11; (7)ACD/KOC (pH 5.5): 4.57; (8)ACD/KOC (pH 7.4): 304.19; (9)#H bond acceptors: 10; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 91.86 Å2; (13)Index of Refraction: 1.467; (14)Molar Refractivity: 139.73 cm3; (15)Molar Volume: 503.4 cm3; (16)Polarizability: 55.39 ×10-24cm3; (17)Surface Tension: 33.8 dyne/cm; (18)Density: 1.022 g/cm3; (19)Flash Point: 293.4 °C; (20)Enthalpy of Vaporization: 84.45 kJ/mol; (21)Boiling Point: 561.6 °C at 760 mmHg; (22)Vapour Pressure: 1.22E-12 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)CN1CCNCCN(CCN(CC(=O)OC(C)(C)C)CC1)CC(=O)OC(C)(C)C
(2)InChI: InChI=1/C26H50N4O6/c1-24(2,3)34-21(31)18-28-12-10-27-11-13-29(19-22(32)35-25(4,5)6)15-17-30(16-14-28)20-23(33)36-26(7,8)9/h27H,10-20H2,1-9H3
(3)InChIKey: NMHVTLJFPDOJOD-UHFFFAOYAM

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