2-[Carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetic acid;4-methylbenzenesulfonate

Base Information

Chemical Name:2-[Carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetic acid;4-methylbenzenesulfonate
CAS No.:445390-54-5
Molecular Formula:C21H28N2O9S
Molecular Weight:484.52000
Hs Code.:
DSSTox Substance ID:DTXSID60701102
Mol file:445390-54-5.mol

Synonyms:445390-54-5;DTXSID60701102;2-[carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetic acid;4-methylbenzenesulfonate

Suppliers and Price of 2-[Carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetic acid;4-methylbenzenesulfonate

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
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Total 8 raw suppliers

Chemical Property of 2-[Carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetic acid;4-methylbenzenesulfonate

Chemical Property:

PSA：177.97000
LogP:2.20340
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:11
Exact Mass:483.14372662
Heavy Atom Count:33
Complexity:633

Purity/Quality:: 99% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC(=O)N(C1=O)CCCCCCN(CC(=O)O)CC(=O)O

Technology Process of 2-[Carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetic acid;4-methylbenzenesulfonate

There total 3 articles about 2-[Carboxymethyl-[6-(2,5-dioxopyrrol-1-yl)hexyl]amino]acetic acid;4-methylbenzenesulfonate 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: 100.0%

: 104-15-4
toluene-4-sulfonic acid

: 445390-52-3
{tert-butoxycarbonylmethyl-[6-(2,5-dioxo-2,5-dihydro-pyrrol-1-yl)-hexyl]-amino}-acetic acid tert-butyl ester

: 445390-54-5
{carboxymethyl-[6-(2,5-dioxo-2,5-dihydro-pyrrol-1-yl)-hexyl]-amino}-acetic acid; compound with toluene-4-sulfonic acid

Guidance literature:: In dichloromethane; for 24h;
DOI:10.1016/S0040-4039(02)00192-2

Reference yield:

: 4048-33-3
6-amino-1-hexanol

: 445390-54-5
{carboxymethyl-[6-(2,5-dioxo-2,5-dihydro-pyrrol-1-yl)-hexyl]-amino}-acetic acid; compound with toluene-4-sulfonic acid

Guidance literature:: Multi-step reaction with 3 steps

1: 57 percent / KHCO₃ / dimethylformamide / 24 h / 0 - 20 °C

2: 71 percent / Ph₃P; diethylazodicarboxylate; neopentyl alcohol / tetrahydrofuran / -78 - 20 °C

3: 100 percent / CH₂Cl₂ / 24 h

With 2,2-dimethyl-propanol-1; potassium hydrogencarbonate; triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; dichloromethane; N,N-dimethyl-formamide; 2: Mitsunobu reaction;
DOI:10.1016/S0040-4039(02)00192-2

Reference yield:

: 445390-51-2
[tert-butoxycarbonylmethyl-(6-hydroxy-hexyl)-amino]-acetic acid tert-butyl ester

: 445390-54-5
{carboxymethyl-[6-(2,5-dioxo-2,5-dihydro-pyrrol-1-yl)-hexyl]-amino}-acetic acid; compound with toluene-4-sulfonic acid

Guidance literature:: Multi-step reaction with 2 steps

1: 71 percent / Ph₃P; diethylazodicarboxylate; neopentyl alcohol / tetrahydrofuran / -78 - 20 °C

2: 100 percent / CH₂Cl₂ / 24 h

With 2,2-dimethyl-propanol-1; triphenylphosphine; diethylazodicarboxylate; In tetrahydrofuran; dichloromethane; 1: Mitsunobu reaction;
DOI:10.1016/S0040-4039(02)00192-2