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Basic Information
CAS No.: 170908-81-3
Name: 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, 1-(2,5-dioxo-1-pyrrolidinyl) ester
Molecular Structure:
Molecular Structure of 170908-81-3 (1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, 1-(2,5-dioxo-1-pyrrolidinyl) ester)
Formula: C20H31N5O10
Molecular Weight: 501.494
Synonyms: 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid 1-(2,5-dioxo-1-pyrrolidinyl) ester;2,2',2''-(10-{2-[(2,5-Dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid;DOTA-NHS-ester;
Density: 1.516 g/cm3
Boiling Point: 743.651 °C at 760 mmHg
Flash Point: 403.546 °C
PSA: 188.54000
LogP: -3.24150
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Specification

The 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid,10-[2-[(2,5-dioxo-1-pyrrolidinyl)oxy]-2-oxoethyl]-, with the CAS registry number 170908-81-3, is also known as DOTA-NHS-ester. This chemical's molecular formula is C20H31N5O10 and molecular weight is 501.49. What's more, its systematic name is 2,2',2''-(10-{2-[(2,5-dioxopyrrolidin-1-yl)oxy]-2-oxoethyl}-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid.

Physical properties of 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid,10-[2-[(2,5-dioxo-1-pyrrolidinyl)oxy]-2-oxoethyl]- are: (1)ACD/LogP: -1.18; (2)# of Rule of 5 Violations: 2; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 15; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 10; (10)Polar Surface Area: 188.54 Å2; (11)Index of Refraction: 1.626; (12)Molar Refractivity: 117.027 cm3; (13)Molar Volume: 330.735 cm3; (14)Polarizability: 46.393×10-24cm3; (15)Surface Tension: 85.696 dyne/cm; (16)Density: 1.516 g/cm3; (17)Flash Point: 403.546 °C; (18)Enthalpy of Vaporization: 118.014 kJ/mol; (19)Boiling Point: 743.651 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(OC(=O)CN1CCN(CCN(CCN(CC(=O)O)CC1)CC(=O)O)CC(=O)O)C(=O)CC2
(2)Std. InChI: InChI=1S/C20H31N5O10/c26-15-1-2-16(27)25(15)35-20(34)14-24-9-7-22(12-18(30)31)5-3-21(11-17(28)29)4-6-23(8-10-24)13-19(32)33/h1-14H2,(H,28,29)(H,30,31)(H,32,33)
(3)Std. InChIKey: XSVWFLQICKPQAA-UHFFFAOYSA-N