3,6,9,12-Tetraazatetradecanedioic acid, 3,6,9,12-tetrakis(carboxymethyl)-

Base Information

• Chemical Name: 3,6,9,12-Tetraazatetradecanedioic acid, 3,6,9,12-tetrakis(carboxymethyl)-
• CAS No.: 869-52-3
• Deprecated CAS: 20261-67-0
• Molecular Formula: C18H30N4O12
• Molecular Weight: 494.456
• Hs Code.: 2917190090
• European Community (EC) Number: 212-790-6
• DSSTox Substance ID: DTXSID7061225
• Nikkaji Number: J195.142D
• Wikidata: Q27063660
• Mol file: 869-52-3.mol

Synonyms:Dy(TTHA);dysprosium triethylenetetraamine-N,N',N'',N''',N'''-hexaacetic acid;triethylenetetraminehexaacetic acid;triethylenetetraminehexaacetic acid, calcium, sodium, zinc (1:1:2:1) salt;triethylenetetraminehexaacetic acid, copper complex, tetrahydride;TTHA

Chemical Property of 3,6,9,12-Tetraazatetradecanedioic acid, 3,6,9,12-tetrakis(carboxymethyl)-

Chemical Property:

• Melting Point: 232-233 °C(lit.)
• Boiling Point: 818.3 °C at 760 mmHg
• PKA: 1.68±0.10(Predicted)
• Flash Point: 448.7 °C
• PSA: 236.76000
• Density: 1.533 g/cm³
• LogP: -3.29800
• Water Solubility.: almost transparency in hot Water
• XLogP3: -11.2
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 21
• Exact Mass: 494.18602241
• Heavy Atom Count: 34
• Complexity: 640

Purity/Quality:

98%,99%, ^*data from raw suppliers

Triethylenetetramine-N,N,N',N'',N''',N'''-hexaacetic Acid >98.0%(T) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Uses -> Chelating Agents
• Canonical SMILES: C(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O

Technology Process of 3,6,9,12-Tetraazatetradecanedioic acid, 3,6,9,12-tetrakis(carboxymethyl)-

There total 4 articles about 3,6,9,12-Tetraazatetradecanedioic acid, 3,6,9,12-tetrakis(carboxymethyl)- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 72.3%

diethyl 3,6,9,12-tetrakis(2-ethoxy-2-oxoethyl)-3,6,9,12-tetraazatetradecanedioate (582430-34-0) → triethylenetetramine-N,N,N',N'',N''',N'''-hexaacetic acid (869-52-3)

Guidance literature:

With water; sodium hydroxide; In methanol; at 55 - 60 ℃; for 12h;

Reference yield:

formaldehyd (50-00-0,30525-89-4,61233-19-0) + sodium cyanide (143-33-9,25596-52-5) + triethylentetramine (112-24-3) → triethylenetetramine-N,N,N',N'',N''',N'''-hexaacetic acid (869-52-3)

Guidance literature:

With aqueous alkali;

DOI:10.1038/178322a0

Reference yield:

triethylentetramine (112-24-3) → triethylenetetramine-N,N,N',N'',N''',N'''-hexaacetic acid (869-52-3)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / acetonitrile / 48 h / Reflux

2: sodium hydroxide; water / methanol / 12 h / 55 - 60 °C

With water; potassium carbonate; sodium hydroxide; In methanol; acetonitrile;

upstream raw materials:

formaldehyd

sodium cyanide

triethylentetramine

diethyl 3,6,9,12-tetrakis(2-ethoxy-2-oxoethyl)-3,6,9,12-tetraazatetradecanedioate

Refernces