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114873-52-8

Basic Information
CAS No.: 114873-52-8
Name: 1,4,7-Tris(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane
Article Data: 6
Molecular Structure:
Molecular Structure of 114873-52-8 (1,4,7-Tris(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane)
Formula: C20H38N4O6
Molecular Weight: 430.545
Synonyms: 1,4,7,10-Tetraazacyclododecane-1,4,7-triaceticacid, triethyl ester (9CI);Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate;
Density: 1.064 g/cm3
Boiling Point: 514.8 °C at 760 mmHg
Flash Point: 265.1 °C
PSA: 100.65000
LogP: -0.67260
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Specification

The CAS registry number of 1,4,7,10-Tetraazacyclododecane-1,4,7-triaceticacid, 1,4,7-triethyl ester is 114873-52-8. The systematic name is triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate. In addition, the molecular formula is C20H38N4O6. It irritates lungs, eyes and skin. And it should be stored in a cool and dry place

Physical properties about 1,4,7,10-Tetraazacyclododecane-1,4,7-triaceticacid, 1,4,7-triethyl ester are: (1)ACD/LogP: -0.86; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 2; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 21; (8)#H bond acceptors: 10; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 12; (11)Polar Surface Area: 100.65 Å2; (12)Index of Refraction: 1.466; (13)Molar Refractivity: 112.043 cm3; (14)Molar Volume: 404.307 cm3; (15)Polarizability: 44.417 ×10-24cm3; (16)Surface Tension: 35.299 dyne/cm; (17)Density: 1.065 g/cm3; (18)Flash Point: 265.142 °C; (19)Enthalpy of Vaporization: 78.652 kJ/mol; (20)Boiling Point: 514.801 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)CN1CCNCCN(CCN(CC(=O)OCC)CC1)CC(=O)OCC
(2)Std. InChI: InChI=1S/C20H38N4O6/c1-4-28-18(25)15-22-9-7-21-8-10-23(16-19(26)29-5-2)12-14-24(13-11-22)17-20(27)30-6-3/h21H,4-17H2,1-3H3
(3)Std. InChIKey: BPEUICGMDOXPJJ-UHFFFAOYSA-N