Edatrexate

Base Information

Chemical Name:Edatrexate
CAS No.:80576-83-6
Molecular Formula:22H25N7O5
Molecular Weight:467.484
Hs Code.:
UNII:JT4X6Z1HRR
DSSTox Substance ID:DTXSID901318475
Nikkaji Number:J153.931K
Wikidata:Q27281684
NCI Thesaurus Code:C958
Pharos Ligand ID:TU54S1JJXCBK
ChEMBL ID:CHEMBL296373
Mol file:80576-83-6.mol

Synonyms:10-EDAM;10-ethyl-10-deaza-aminopterin;10-ethyl-10-deazaaminopterin;edatrexate

Suppliers and Price of Edatrexate

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
Packaging
price

American Custom Chemicals Corporation
EDATREXATE 95.00%
5MG
$ 503.73

Total 42 raw suppliers

Chemical Property of Edatrexate

Chemical Property:

Refractive Index:1.686
PKA:3.56±0.10(Predicted)
PSA：207.30000
Density:1.441 g/cm³
LogP:2.92160
XLogP3:-0.4
Hydrogen Bond Donor Count:5
Hydrogen Bond Acceptor Count:11
Rotatable Bond Count:10
Exact Mass:467.19171692
Heavy Atom Count:34
Complexity:718

Purity/Quality:

99% ^*data from raw suppliers

EDATREXATE 95.00% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
Isomeric SMILES:CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Uses Antineoplastic.

Technology Process of Edatrexate

There total 9 articles about Edatrexate 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: 90.0%

: 80576-82-5
diethyl N-<4-<1-<(2,4-diamino-6-pteridinyl)methyl>propyl>benzoyl>-L-glutamate

: 80576-83-6
10-ethyl-10-deazaaminopterin

Guidance literature:: With sodium hydroxide; In methanol; at 20 - 25 ℃; for 40h;
DOI:10.1021/jm00094a011

Reference yield:

: 151071-45-3
methyl 4-<2-(2,4-diamino-6-pteridinyl)-1-ethylethenyl>benzoate

: 80576-83-6
10-ethyl-10-deazaaminopterin

Guidance literature:: Multi-step reaction with 4 steps

1: 73 percent / H₂ / PtO₂ / acetic acid / 18 h / 2432 Torr

2: 77 percent / 1 N aq. NaOH / dimethylsulfoxide / 29 h / 20 - 25 °C

3: 1.) i-BuOCOCl, Et₃N / 1.) DMF, from 20 to 25 deg C, 15 min, 2.) DMF

4: 90 percent / 1 N aq. NaOH / methanol / 40 h / 20 - 25 °C

With sodium hydroxide; hydrogen; triethylamine; isobutyl chloroformate; platinum(IV) oxide; In methanol; acetic acid; dimethyl sulfoxide;
DOI:10.1021/jm00094a011

Reference yield:

: 1118-89-4
diethyl-L-glutamate hydrochloride

: 80576-83-6
10-ethyl-10-deazaaminopterin

Guidance literature:: Multi-step reaction with 2 steps

1: 1.) isobutyl chloroformate, triethylamine, 2.) triethylamine / 1.) DMF, 0-5 deg C, 1.5 h, 2.) DMF, RT, 24 h

2: aq. NaOH / 2-methoxy-ethanol / Ambient temperature

With sodium hydroxide; triethylamine; isobutyl chloroformate; In 2-methoxy-ethanol;
DOI:10.1021/jm00352a026