3-[3-(2-Carboxyethoxy)-2,2-bis(2-carboxyethoxymethyl)propoxy]propanoic acid

Base Information

• Chemical Name: 3-[3-(2-Carboxyethoxy)-2,2-bis(2-carboxyethoxymethyl)propoxy]propanoic acid
• CAS No.: 35638-19-8
• Molecular Formula: C17H28 O12
• Molecular Weight: 424.402
• Hs Code.: 2917198090
• European Community (EC) Number: 815-007-1
• NSC Number: 80081
• DSSTox Substance ID: DTXSID20957027
• Nikkaji Number: J1.362.303A
• Wikidata: Q82937214
• Mol file: 35638-19-8.mol

Synonyms:35638-19-8;TETRAACID;1,3-bis(carboxyethoxy)-2,2-bis(carboxyethoxy)propane;3-[3-(2-carboxyethoxy)-2,2-bis(2-carboxyethoxymethyl)propoxy]propanoic acid;3,3'-((2,2-Bis((2-carboxyethoxy)methyl)propane-1,3-diyl)bis(oxy))dipropanoic acid;3,3'-[{2,2-Bis[(2-carboxyethoxy)methyl]propane-1,3-diyl}bis(oxy)]dipropanoic acid;NSC80081;YSZC2655;SCHEMBL10215089;DTXSID20957027;MFCD08669605;NSC-80081;AKOS040742858;BP-20930;HY-140527;CS-0115742;C70453;3,3'-((2,2-Bis((2-carboxyethoxy)methyl)propane-1,3-diyl)bis(oxy))dipropanoicacid;3,3'-((2,2-bis((2-carboxyethoxy)methyl)propane-1,3-diyl)bis(oxy))dipropionic acid

Chemical Property of 3-[3-(2-Carboxyethoxy)-2,2-bis(2-carboxyethoxymethyl)propoxy]propanoic acid

Chemical Property:

• Vapor Pressure: 4.42E-22mmHg at 25°C
• Melting Point: 98-101 °C(Solv: acetonitrile (75-05-8))
• Boiling Point: 710.3°Cat760mmHg
• PKA: 3.66±0.10(Predicted)
• Flash Point: 248.8°C
• PSA: 186.12000
• Density: 1.355g/cm³
• LogP: -0.06200
• XLogP3: -2.3
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 20
• Exact Mass: 424.15807632
• Heavy Atom Count: 29
• Complexity: 425

Purity/Quality:

99% ^*data from raw suppliers

Tetraacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(COCC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O)C(=O)O
• Description: 1,3-bis(carboxyethoxy)-2,2-bis(carboxyethoxy)propane is a 4-branched molecule with carboxylic acid groupss to be conjugate with amino groups of other molecule or entity.

Technology Process of 3-[3-(2-Carboxyethoxy)-2,2-bis(2-carboxyethoxymethyl)propoxy]propanoic acid

There total 6 articles about 3-[3-(2-Carboxyethoxy)-2,2-bis(2-carboxyethoxymethyl)propoxy]propanoic acid 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: 95.0%

tetrakis-[(2-cyanoethoxy)methyl]methane (2465-91-0) → tetrakis(4-carboxy-2-oxabutyl)methane (35638-19-8)

Guidance literature:

With hydrogenchloride; water; at 80 ℃; for 3h;

DOI:10.1016/j.tet.2016.03.051

Reference yield: 94.0%

3-[3-(2-tert-butoxycarbonylethoxy)-2,2-bis-(2-tert-butoxycarbonylethoxymethyl)propoxy]propionic acid tert-butyl ester (175724-29-5) → tetrakis(4-carboxy-2-oxabutyl)methane (35638-19-8)

Guidance literature:

With trifluoroacetic acid; at 20 ℃; for 1h;

DOI:10.1016/j.molstruc.2013.01.034

Reference yield: 75.0%

tetrakis-<(2-(methoxycarbonyl)ethoxy)methyl>methane (132491-87-3) → tetrakis(4-carboxy-2-oxabutyl)methane (35638-19-8)

Guidance literature:

With sodium hydroxide; at 20 ℃; for 24h;

DOI:10.1021/jo000202d

upstream raw materials:

tetrakis-[(2-cyanoethoxy)methyl]methane

3-[3-(2-tert-butoxycarbonylethoxy)-2,2-bis-(2-tert-butoxycarbonylethoxymethyl)propoxy]propionic acid tert-butyl ester

tetrakis-<(2-(methoxycarbonyl)ethoxy)methyl>methane

Pentaerythritol

Downstream raw materials:

C₉₃H₁₆₀N₄O₄₄

tetrakis[(carboxyethoxy)methyl]methane tetrachloride

3,3'-[(2,2-bis[(3-hydroxypropoxy)-methyl]propane-1,3-diyl)bis(oxy)]bis(propan-1-ol)

3-{2,2-bis-[2-(5-amino-2,2-dimethyl-[1,3]dioxan-5-ylmethoxycarbonyl)-ethoxymethyl]-3-[2-(5-hydroxymethyl-2,2-dimethyl-[1,3]dioxan-5-ylcarbamoyl)-ethoxy]-propoxy}-propionic acid 5-amino-2,2-dimethyl-[1,3]dioxan-5-ylmethyl ester

Refernces

• 1、 -. "HEPARAN SULFATE GLYCOMIMETIC COMPOUNDS AND THEIR PHARMACEUTICAL AND COSMECEUTICAL USES". Page/Page column 37; 38. . Retrieved 2018/10/19.
• 2、 Ponomarenko, Anna I.,Brylev, Vladimir A.,Sapozhnikova, Ksenia A.,Ustinov, Alexey V.,Prokhorenko, Igor A.,Zatsepin, Timofei S.,Korshun, Vladimir A.. "Tetrahedral DNA conjugates from pentaerythritol-based polyazides". . p. 2386 - 2391. Retrieved 2016/04/26.