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DOTA

DOTA structure

CAS No:
60239-18-1
Formula:
C16H28N4O8
Chemical Name:
DOTA
Synonyms:
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid;1,4,7,10-Tetraazacyclododecane-N,N′,N′′,N′′′-tetraacetic acid;DOTA;NSC 681107;Tetraxetan;1,4,7,10-Tetra(carboxymethyl)-1,4,7,10-tetraazacyclododecane;1,4,7,10-Tetraazacyclodecane-1,4,7,10-tetraacetic acid;2-[4,7,10-Tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;105416-43-1;1233226-24-8
Categories:
Chemical Reagents > Organic Reagents

Description

Colourless crystals

DOTA is an azamacrocyle in which four nitrogen atoms at positions 1, 4, 7 and 10 of a twelve-membered ring are each substituted with a carboxymethyl group. It has a role as a chelator and a copper chelator. It derives from a hydride of a 1,4,7,10-tetraazacyclododecane.

DOTA Basic Attributes

Molecular Weight：

404.42

Exact Mass：

404.42

EC Number：

1592732-453-0

UNII：

1HTE449DGZ

NSC Number：

681107

DSSTox ID：

DTXSID60208984

HScode：

2933990090

Characteristics

PSA：

162

XLogP3：

-10.6

Appearance：

white Powder

Density：

1.3±0.1 g/cm3

Melting Point：

267 °C

Boiling Point：

701.6ºC at 760 mmHg

Flash Point：

378.1±32.9 °C

Refractive Index：

1.532

Safety Information

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36

Marks：

Precautionary statement(s)：

P261; P305 + P351 + P338

Hazard Statements：

H315; H319; H335

GHS Classification：

|Warning|H315 (90.91%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 55 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH：

Chemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS. (See all compounds classified as Chelating Agents.)

MeSH Entry Terms：

1,4,7,10-DOTA

DOTA Use and Manufacturing

Methods of Manufacturing

To the three-necked flask was added 1, 4, 7, 10-tetraazacyclododecane (100 g, 0.58 mol)10 ml of deionized water, stirred, 30percent KOH solution was added dropwise, The pH was adjusted to 8.5 and then chloroacetic acid (263 g, 2.78 mol) was added, And then 30percent KOH solution to adjust the pH to 8.5, Heated to 80 ° C for 24 h, during which the pH was maintained between 8.5 and 9.After the reaction, cooling, adding concentrated hydrochloric acid to adjust the pH to 2, a white precipitate produced, filtered. The filter cake was recrystallized from a water-ethanol solution and the resulting crystals were washed with ethanol, ether, dried, 183 g of DOTA crystals was obtained in a yield of 78percent.

Uses

Bifunctional DOTA aconjugates to peptides and has become an established strategy for constructing target-specific metal containing agents including targeted MRI contrast agents and diagnostic and therapeutic radiopharmaceuticals.

Computed Properties

Molecular Weight:404.42
XLogP3:-10.6
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:12
Rotatable Bond Count:8
Exact Mass:404.19071386
Monoisotopic Mass:404.19071386
Topological Polar Surface Area:162
Heavy Atom Count:28
Complexity:447
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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