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| CAS No.: | 60239-18-1 |
|---|---|
| Name: | DOTA |
| Article Data: | 31 |
| Molecular Structure: | |
|
|
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| Formula: | C16H28N4O8 |
| Molecular Weight: | 404.42 |
| 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; |
| EINECS: | 611-959-5 |
| Density: | 1.321 g/cm3 |
| Melting Point: | 267 °C |
| Boiling Point: | 701.6 °C at 760 mmHg |
| Flash Point: | 378.1 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 162.16000 |
| LogP: | -2.70200 |
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- 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 | 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 | Yield |
|---|---|
| With chlorotriisopropylsilane; water; trifluoroacetic acid for 0.833333h; Time; Reagent/catalyst; Solvent; | A 100% B 100% |
- 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane
| 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 | 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 | Yield |
|---|---|
| With lithium hydroxide monohydrate; water at 0 - 30℃; for 24h; Temperature; Reagent/catalyst; | 87.8% |
- 60239-18-1
1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetraazacyclododecane
| 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 | 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 | 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 | 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 | Yield |
|---|---|
| With lithium hydroxide monohydrate; water at 0 - 30℃; for 24h; | 24.8% |
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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%.
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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