1,4,7-Tris(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane supplier

Name
1,4,7-Tris(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane
EINECS
CAS No. 114873-52-8
Article Data6
CAS DataBase
Density 1.064 g/cm³
Solubility
Melting Point
Formula C₂₀H₃₈N₄O₆
Boiling Point 514.8 °C at 760 mmHg
Molecular Weight 430.545
Flash Point 265.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 100.65000
LogP -0.67260

1,4,7-Tris(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane 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

Product Name

1,4,7-Tris(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane

1,4,7-Tris(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane Specification

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