Tetraxetan supplier | CasNO.60239-18-1

Name
DOTA
EINECS 611-959-5
CAS No. 60239-18-1
Article Data31
CAS DataBase
Density 1.321 g/cm³
Solubility
Melting Point 267 °C
Formula C₁₆H₂₈N₄O₈
Boiling Point 701.6 °C at 760 mmHg
Molecular Weight 404.42
Flash Point 378.1 °C
Transport Information
Appearance
Safety 26-36
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms 1,4,7,10-Tetra(carboxymethyl)-1,4,7,10-tetraazacyclododecane;1,4,7,10-Tetraazacyclododecane-N,N',N'',N'''-tetraacetic acid;DOTA;NSC681107;Tetraxetan;
PSA 162.16000
LogP -2.70200

Synthetic route

: 137076-54-1
1,4,7-tris(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane-10-acetic acid

A: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

B: 75-65-0
tert-butyl alcohol

Conditions

Conditions	Yield
With chlorotriisopropylsilane; water; trifluoroacetic acid for 3h; Time; Reagent/catalyst; Solvent;	A 100% B 100%

: 1412494-57-5
C43H58N4O8

A: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

B: 617-94-7
1-methyl-1-phenylethyl alcohol

Conditions

Conditions	Yield
With chlorotriisopropylsilane; water; trifluoroacetic acid for 0.833333h; Time; Reagent/catalyst; Solvent;	A 100% B 100%

: 2-(4,7,10-tris(2-(tert-butoxy)-2-oxoethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetic acid

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

Conditions

Conditions	Yield
With trifluoroacetic acid In dichloromethane for 12h;	89%
With trifluoroacetic acid In dichloromethane at 20℃; for 16h;	85%
With trifluoroacetic acid In dichloromethane at 20℃;

: 79-11-8
chloroacetic acid

: 294-90-6
1,4,7,10-tetraazacyclododecan

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

Conditions

Conditions	Yield
With sodium hydroxide In water at 70℃; for 30h; pH=9.5 - 10;	88%
With (-)-cycleanine; sodium hydroxide In water at 80 - 85℃; pH=10 - 11; Large scale;	82.7%
With sodium hydroxide In water at 80 - 85℃; pH=10 - 11; Industrial scale;	82.7%

: 79-08-3
bromoacetic acid

: 294-90-6
1,4,7,10-tetraazacyclododecan

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

Conditions

Conditions	Yield
With lithium hydroxide monohydrate; water at 0 - 30℃; for 24h; Temperature; Reagent/catalyst;	87.8%

: tetraethyl 2,2',2'',2'''-(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl)tetraacetate

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

Conditions

Conditions	Yield
With water; sodium hydroxide In methanol at 55 - 60℃; for 12h;	80.5%

: 64-69-7
Iodoacetic acid

: 294-90-6
1,4,7,10-tetraazacyclododecan

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

Conditions

Conditions	Yield
With lithium hydroxide monohydrate; water at 0 - 30℃; for 24h;	72%

: 19326-51-3
chloroacetic acid lithium salt

: 294-90-6
1,4,7,10-tetraazacyclododecan

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

Conditions

Conditions	Yield
With lithium hydroxide monohydrate; water at 0 - 30℃; for 24h;	43.8%

: 96-32-2
bromoacetic acid methyl ester

: 294-90-6
1,4,7,10-tetraazacyclododecan

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

Conditions

Conditions	Yield
With lithium hydroxide monohydrate; water at 0 - 30℃; for 24h;	32.5%

: 105-36-2
ethyl bromoacetate

: 294-90-6
1,4,7,10-tetraazacyclododecan

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

Conditions

Conditions	Yield
With lithium hydroxide monohydrate; water at 0 - 30℃; for 24h;	24.8%

: 474424-15-2
1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid mono(4-nitrophenyl) ester

A: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

B: 100-02-7
4-nitro-phenol

Conditions

Conditions	Yield
In water for 1h; pH=7; Kinetics; Further Variations:; pH-values;

: 55442-07-4
N,N',N'',N'''-tetrakis-(p-tolylsulphonyl)-triethylenetetramine

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 78 percent / K2CO3 / dimethylformamide / 30 h / 100 °C 2: 33 percent / conc. H2SO4 / 28 h / 115 °C 3: 88 percent / NaOH / H2O / 30 h / 70 °C / pH 9.5 - 10 View Scheme

: 52667-88-6
cyclen tetratosylate

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 33 percent / conc. H2SO4 / 28 h / 115 °C 2: 88 percent / NaOH / H2O / 30 h / 70 °C / pH 9.5 - 10 View Scheme

: 112-24-3
triethylentetramine

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 97 percent / Et3N / acetonitrile / 5 h / 20 °C 2: 78 percent / K2CO3 / dimethylformamide / 30 h / 100 °C 3: 33 percent / conc. H2SO4 / 28 h / 115 °C 4: 88 percent / NaOH / H2O / 30 h / 70 °C / pH 9.5 - 10 View Scheme

: 2Na(1+)*Pb(2+)*(N(CH2COO)C2H4)4(4-)*2H2O=Na2Pb(N(CH2COO)C2H4)4*2H2O

A: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

B: lead(2+) cation

Conditions

Conditions	Yield
In perchloric acid Kinetics; decompn. of Pb compd. in aq. HClO4 depending from acid concn.;

: 1412494-56-4
C46H62N4O8

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium(0); 4-methyl-morpholine / dichloromethane / 3 h / 20 °C 2: chlorotriisopropylsilane; trifluoroacetic acid; water / 0.83 h View Scheme

: 1023970-58-2
(1,4,7,10-tetraaza-cyclododec-1-yl)-acetic acid allyl ester

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: potassium carbonate / acetonitrile / 16 h / 20 °C 2: tetrakis(triphenylphosphine) palladium(0); 4-methyl-morpholine / dichloromethane / 2 h / 20 °C 3: chlorotriisopropylsilane; trifluoroacetic acid; water / 3 h View Scheme
Multi-step reaction with 3 steps 1: potassium carbonate / acetonitrile / 8 h / 20 °C 2: tetrakis(triphenylphosphine) palladium(0); 4-methyl-morpholine / dichloromethane / 3 h / 20 °C 3: chlorotriisopropylsilane; trifluoroacetic acid; water / 0.83 h View Scheme

: 1412494-55-3
C31H56N4O8

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: tetrakis(triphenylphosphine) palladium(0); 4-methyl-morpholine / dichloromethane / 2 h / 20 °C 2: chlorotriisopropylsilane; trifluoroacetic acid; water / 3 h View Scheme

: 294-90-6
1,4,7,10-tetraazacyclododecan

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: potassium carbonate / chloroform / 52 h / 20 °C 2: trifluoroacetic acid / dichloromethane / 12 h View Scheme
Multi-step reaction with 2 steps 1: potassium carbonate / acetonitrile / 40 h / Reflux 2: sodium hydroxide; water / methanol / 12 h / 55 - 60 °C View Scheme
Multi-step reaction with 2 steps 1: chloroform / 72 h / 20 °C 2: trifluoroacetic acid / dichloromethane / 20 °C View Scheme

: cyclen hydrochloride

: 79-11-8
chloroacetic acid

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

Conditions

Conditions	Yield
With sodium hydroxide In water at 0 - 75℃; pH=10 - 10.5;
Stage #1: cyclen hydrochloride; chloroacetic acid With hydrogenchloride; sodium hydroxide In water at 0 - 75℃; pH=10 - 10.5; Stage #2: In water pH=2.5 - 3;
With sodium hydroxide In water at 10 - 30℃; for 24h; Reagent/catalyst;

: 3926-62-3
sodium monochloroacetic acid

: 294-90-6
1,4,7,10-tetraazacyclododecan

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

Conditions

Conditions	Yield
With sodium hydroxide In water for 5h; pH=11; Concentration; Large scale;
With lithium hydroxide monohydrate; water at 0 - 30℃; for 24h;

: 1068-52-6
sodium 2-bromoacetate

: 294-90-6
1,4,7,10-tetraazacyclododecan

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

Conditions

Conditions	Yield
With lithium hydroxide monohydrate; water at 0 - 30℃; for 24h;

: 15973-59-8
potassium iodoacetate

: 294-90-6
1,4,7,10-tetraazacyclododecan

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

Conditions

Conditions	Yield
With lithium hydroxide monohydrate; water at 0 - 30℃; for 24h;

: 305-53-3
monosodium iodoacetate

: 294-90-6
1,4,7,10-tetraazacyclododecan

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

Conditions

Conditions	Yield
With lithium hydroxide monohydrate; water at 0 - 30℃; for 24h;

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: gadolinium(III) chloride hexahydrate

: 72573-82-1
gadoteric acid

Conditions

Conditions	Yield
With potassium hydroxide In water at 60℃; for 24h; pH=5.5 - 7;	100%

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: manganese (II) sulfate monohydrate

: Mn(1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid(2-))*2H2O

Conditions

Conditions	Yield
In water MnSO4*H2O dissolved in H2O, ligand added, stirred for 30 min; H2O evapd.; elem. anal.;	99%

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: 3804-23-7
scandium(III) acetate

: 1310-73-2
sodium hydroxide

: 3(Na[Sc(1,4,7,10-tetra-azacyclododecane-N,N',N'',N'''-tetraacetate)])*NaOH*18H2O

Conditions

Conditions	Yield
In water to aq. suspn. H4DOTA NaOH was added until pH 5, Sc(acetate)3 was added and heated at 60°C for 12 h at pH 4; soln. was concd., residue was dissolved in water, basified with NaOH at pH 7.0 and evapd. to dryness under reduced pressure;	95%

...Expand

: lanthanum(III) oxide

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: 1310-73-2
sodium hydroxide

: Na(1+)*2La(3+)*C8H16N4(CH2CO2)4(4-)*C8H16N4(CH2CO2)3CH2CO2H(3-)*10H2O=Na[La2(C8H16N4(CH2CO2)4)2H]*10H2O

Conditions

Conditions	Yield
In water stoich. amts., 85°C, stirring for several d; cooling to room temp., filtration, evapn. (reduced pressure);	93%

...Expand

: gadolinium(III) oxide

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: 6284-40-8
1-deoxy-1-(methylamino)-D-glucitol

: gadoterate meglumine

Conditions

Conditions	Yield
Stage #1: 1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane; 1-deoxy-1-(methylamino)-D-glucitol In water for 0.05h; Green chemistry; Stage #2: gadolinium(III) oxide In water for 0.283333h; Sonication; Green chemistry;	89%

...Expand

: 110-91-8
morpholine

: gadolinium(III) oxide

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: gadoterate morpholine

Conditions

Conditions	Yield
Stage #1: morpholine; 1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane In water for 0.05h; Sonication; Green chemistry; Stage #2: gadolinium(III) oxide In water for 0.283333h; Sonication; Green chemistry;	85%

...Expand

: gadolinium(III) oxide

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: Na(1+)*Gd(3+)*(CH2CH2N(CH2COO))4(4-)*H2O*4H2O=Na{Gd(CH2CH2N(CH2COO))4H2O}*4H2O

Conditions

Conditions	Yield
In water Gd2O3 and tetraazacyclododecanetetraacetic acid soln. was stirred at 368 K for 2 h, NaOH was slowly added at room temp. to pH 7 with stirring; after filtration mixt. was concd. in vac. and pptd. with acetone; recrystn. from hot H2O/acetone; elem. anal.;	83%

: gadolinium(III) oxide

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: 6284-40-8
1-deoxy-1-(methylamino)-D-glucitol

: gadoteric dcid meglumine

Conditions

Conditions	Yield
In water at 40 - 50℃; for 3h; pH=7 - 9; Industrial scale;	82%

...Expand

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: nickel(II)

: 107171-59-5
{(CH2CH2)NCH2COOH}2{(CH2CH2)NCH2COO}2Ni

Conditions

Conditions	Yield
In water equimolar amounts of ligand and metal salt; pH 2.5;; crystallization after several days; elem. anal.;;	80%

: gadolinium(III) oxide

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: (2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentaol

: gadoteric dcid meglumine

Conditions

Conditions	Yield
In water at 40 - 50℃; for 3h; pH=7 - 9; Large scale;	78.5%

...Expand

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: 539-48-0
p-xylylidenediamine

: 1314043-15-6
2,2',2''-(10-(2-(4-(aminomethyl)benzylamino)-2-oxoethyl)-1,4,7,10-tetraazacyclo-dodecane-1,4,7-triyl)triacetic acid

Conditions

Conditions	Yield
With pyridine; diisopropyl-carbodiimide In water; acetonitrile	75%

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: zinc(II) cation

: 107171-57-3, 277333-19-4
(1,4,7,10-tetraazacyclododecane-N,N',N''-N'''-dihydrogentetraacetato)zinc

Conditions

Conditions	Yield
In water equimolar amounts of ligand and metal salt; pH 2.5;; crystallization after several days; elem. anal.;;	72%

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: 10256-43-6
2-AMINOETHYL TRIMETHYLAMMONIUM CHLORIDE

: 10-<2-(trimethylammonio)ethylcarbamoylmetyhyl>-1,4,7,10-tetraazacyclododecane-1,4,7-tri(triacetic acid) chloride

Conditions

Conditions	Yield
With dicyclohexyl-carbodiimide In pyridine; acetonitrile at 20℃; for 48h;	71%

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: copper(II) ion

: 107171-58-4, 277333-30-9
{(CH2CH2)NCH2COOH}2{(CH2CH2)NCH2COO}2Cu

Conditions

Conditions	Yield
In water equimolar amounts of ligand and metal salt; pH 2.5;; crystallization after several days; elem. anal.;;	69%

: gadolinium(III) oxide

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: 72573-82-1
gadolinium(III) 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid

Conditions

Conditions	Yield
In water for 3h;	67.9%
In water addn. of gadolinium oxide to aq. soln. of tetraazacyclododecane deriv., mixt. heated at 90°C for 12 h; cooling to room temp., addn. of cation-exchange and anion-exchange resins, stirring for 60 min at room temp., filtration, filtrate freeze dried;	61%

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: NO2(C6H4)CH2CH(C(O)NHCH2CH2NH2)NHC(O)(C6H4)((C9BN2)(F)2(CH3)4(CH2CH3)2)

: NO2(C6H4)CH2CH(C(O)NHCH2CH2NHC(O)CH2(C8H16N4)(CH2C(O)OH)3)NHC(O)(C6H4)((C9BN2)(F)2(CH3)4(CH2CH3)2)

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 20℃; for 12h;	65%

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: 1296869-99-2
3-bromopropyl biotin

: C29H48N6O11S

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 82℃; for 18h;	65%

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: 162705-07-9
3-amino-deoxycombretastatin A4

: C34H47N5O11

Conditions

Conditions	Yield
Stage #1: 1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane With thionyl chloride for 4h; Reflux; Stage #2: 3-amino-deoxycombretastatin A4 With N-ethyl-N,N-diisopropylamine In dichloromethane at 30℃; for 3h; Cooling with ice;	65%

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: N,N-bis(ethoxycarbonylmethyl)ethylenediamine

: (Ethoxycarbonylmethyl-{2-[2-(4,7,10-tris-{[2-(bis-ethoxycarbonylmethyl-amino)-ethylcarbamoyl]-methyl}-1,4,7,10-tetraaza-cyclododec-1-yl)-acetylamino]-ethyl}-amino)-acetic acid ethyl ester

Conditions

Conditions	Yield
With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; triethylamine In chloroform; N,N-dimethyl-formamide at 20℃; for 30h;	63%

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: copper(ll) sulfate pentahydrate

: {(CH2CH2)NCH2COO}4(4-)*2Cu(2+)*5H2O={(CH2CH2)NCH2COO}4Cu2*5H2O

Conditions

Conditions	Yield
In water pH=4; stochiometric amounts;; after 2-3 days crystallization; elem. anal.;;	60%

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: 10332-17-9
Met-OMe

: C40H72N8O12S4

Conditions

Conditions	Yield
With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 24h;	55%

: 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane

: gadolinium(III) trifluoromethanesulfonate

: 783303-01-5, 83678-67-5, 881694-36-6, 881694-49-1
gadolinium 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododec-1-yl]acetic acid

Conditions

Conditions	Yield
With triethylamine In methanol at 45℃; for 48h;	55%

Tetraxetan Specification

The 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraaceticacid, with its CAS registry number 60239-18-1, has the IUPAC name of 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid. Being a kind of colourless crystals, its product categories are including Azacrown Ethers; Functional Materials; Macrocycles for Host-Guest Chemistry.

The characteristics of this chemical are as below: (1)ACD/LogP: -1.31; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -5.52; (4)ACD/LogD (pH 7.4): -6.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 12; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 118.16; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 94.72 cm³; (15)Molar Volume: 305.9 cm³; (16)Polarizability: 37.55×10^-24 cm³; (17)Surface Tension: 55.6 dyne/cm; (18)Density: 1.321 g/cm³; (19)Flash Point: 378.1 °C; (20)Enthalpy of Vaporization: 111.87 kJ/mol; (21)Boiling Point: 701.6 °C at 760 mmHg; (22)Vapour Pressure: 1.51E-21 mmHg at 25°C; (23)Exact Mass: 404.190714; (24)MonoIsotopic Mass: 404.190714; (25)Topological Polar Surface Area: 162; (26)Heavy Atom Count: 28; (27)Complexity: 447.

Use of this chemical: 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraaceticacid could react with (3aS,4S,6aR)-N-(6-aminohexyl)hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentamine to produce 10-[2-[6-[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-1-yl]-1-pentylamino]-1-hexylamino]-2-oxoethyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid. This reaction could happen in the presence of the reagent of N-hydroxysulfosuccinimide sodium salt, 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide and aq. NaOH, and the solvent of H₂O. And it needs the reaction time of 20 min-2 hours and the reaction temperature of 20 ℃. Besides, it requires the PH value of 5.5-7.5 with the yield of 45.6%.

When you are dealing with this kind of chemical, you should be cautious. This is a kind of irritant chemical which is irritating to eyes, respiratory system and skin and it may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable gloves and eye/face protection. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
(2)InChI: InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
(3)InChIKey: WDLRUFUQRNWCPK-UHFFFAOYSA-N

Product Name

DOTA

Synthetic route

Tetraxetan Specification

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