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Basic Information
CAS No.: 162148-48-3
Name: 1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane
Article Data: 20
Molecular Structure:
Molecular Structure of 162148-48-3 (1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane)
Formula: C20H40N4O4
Molecular Weight: 400.562
Synonyms: NSC 696842;1,4,7,10-Tetraazacyclododecane-1,7-diaceticacid, bis(1,1-dimethylethyl) ester (9CI);Di-tert-butyl 2,2'-(1,4,7,10-tetraazacyclododecane-1,7-diyl)diacetate;Cyclen-1,7-diacetic acid di-tert-butyl ester;1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane;
Density: 0.998 g/cm3
Boiling Point: 488.6 °C at 760 mmHg
Flash Point: 249.3 °C
Solubility: Insoluble in water
Appearance: White powder
PSA: 83.14000
LogP: 1.00000
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Specification

The 1,4,7,10-Tetraazacyclododecane-1,7-diaceticacid, 1,7-bis(1,1-dimethylethyl) ester with CAS registry number of 162148-48-3 is also known as 1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane. The systematic name is Di-tert-butyl 2,2'-(1,4,7,10-tetraazacyclododecane-1,7-diyl)diacetate. In addition, the formula is C20H40N4O4 and the molecular weight is 400.56. This chemical is a white powder and insoluble in water.

Physical properties about 1,4,7,10-Tetraazacyclododecane-1,7-diaceticacid, 1,7-bis(1,1-dimethylethyl) ester are: (1)ACD/LogP: 2.97; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 8; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 8; (9)Index of Refraction: 1.459; (10)Molar Refractivity: 109.92 cm3; (11)Molar Volume: 401.3 cm3; (12)Surface Tension: 31.9 dyne/cm; (13)Density: 0.998 g/cm3; (14)Flash Point: 249.3 °C; (15)Enthalpy of Vaporization: 75.48 kJ/mol; (16)Boiling Point: 488.6 °C at 760 mmHg; (17)Vapour Pressure: 1.07E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES:CC(C)(C)OC(=O)CN1CCNCCN(CCNCC1)CC(=O)OC(C)(C)C
2. InChI:InChI=1/C20H40N4O4/c1-19(2,3)27-17(25)15-23-11-7-21-9-13-24(14-10-22-8-12-23)16-18(26)28-20(4,5)6/h21-22H,7-16H2,1-6H3
3. InChIKey:OERWIIJOLSXGAQ-UHFFFAOYAV
4. Std. InChI:InChI=1S/C20H40N4O4/c1-19(2,3)27-17(25)15-23-11-7-21-9-13-24(14-10-22-8-12-23)16-18(26)28-20(4,5)6/h21-22H,7-16H2,1-6H3
5. Std. InChIKey:OERWIIJOLSXGAQ-UHFFFAOYSA-N