4-(2-Carboxyethyl)-4-nitroheptanedioic acid

Base Information

• Chemical Name: 4-(2-Carboxyethyl)-4-nitroheptanedioic acid
• CAS No.: 59085-15-3
• Molecular Formula: C10H15NO8
• Molecular Weight: 277.231
• Hs Code.: 2917190090
• European Community (EC) Number: 626-492-2
• DSSTox Substance ID: DTXSID70384283
• Nikkaji Number: J840.834C
• Wikidata: Q72494953
• Mol file: 59085-15-3.mol

Synonyms:nitromethanetrispropionic acid

Chemical Property of 4-(2-Carboxyethyl)-4-nitroheptanedioic acid

Chemical Property:

• Vapor Pressure: 1.68E-14mmHg at 25°C
• Melting Point: 181-184°C
• Refractive Index: 1.532
• Boiling Point: 570.4 °C at 760 mmHg
• PKA: 3.75±0.10(Predicted)
• Flash Point: 242.3 °C
• PSA: 157.72000
• Density: 1.456 g/cm³
• LogP: 1.11950
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 277.07976644
• Heavy Atom Count: 19
• Complexity: 327

Purity/Quality:

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

4-(2-Carboxyethyl)-4-nitroHeptanedioicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CC(CCC(=O)O)(CCC(=O)O)[N+](=O)[O-])C(=O)O

Technology Process of 4-(2-Carboxyethyl)-4-nitroheptanedioic acid

There total 3 articles about 4-(2-Carboxyethyl)-4-nitroheptanedioic 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: 100.0%

di-tert-butyl 4-<2-(tert-butoxycarbonyl)ethyl>-4-nitroheptanedicarboxylate (136587-00-3) → 4-(2-carboxyethyl)-4-nitroheptanedioic acid (59085-15-3)

Guidance literature:

With formic acid;

DOI:10.1021/acs.jmedchem.9b01737

Reference yield: 98.0%

dimethyl 4-nitro-4-<1-<2-(methoxycarbonyl)ethyl>>heptanedioate (83935-54-0) → 4-(2-carboxyethyl)-4-nitroheptanedioic acid (59085-15-3)

Guidance literature:

With sodium hydroxide; In methanol; at 25 ℃; for 24h;

DOI:10.1021/jo00309a029

Reference yield: 94.0%

tris(2-cyanoethyl)nitromethane (1466-48-4) → 4-(2-carboxyethyl)-4-nitroheptanedioic acid (59085-15-3)

Guidance literature:

With hydrogenchloride; for 0.75h; Heating;

DOI:10.1021/jo00258a033

upstream raw materials:

tris(2-cyanoethyl)nitromethane

dimethyl 4-nitro-4-<1-<2-(methoxycarbonyl)ethyl>>heptanedioate

di-tert-butyl 4-<2-(tert-butoxycarbonyl)ethyl>-4-nitroheptanedicarboxylate

Downstream raw materials:

4-(2-Benzyloxycarbamoyl-ethyl)-4-nitro-heptanedioic acid bis-(benzyloxy-amide)

4-(3-hydroxypropyl)-4-nitro-heptane-1,7-diol

N,N',N''-tris[tris(2-tert-butoxycarbonyl-ethyl)methyl]-3,3',3''-(1-nitromethanetriyl)tripropanamide

N,N',N''-tridodecyl-3,3',3''-[(4-methoxycarbonylphenyl-carbonylamino)methanetriyl]tripropanamide

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