Methotrexate-methyl-d3, Dimethyl Ester

Base Information

• Chemical Name: Methotrexate-methyl-d3, Dimethyl Ester
• CAS No.: 432545-60-3
• Molecular Formula: C22H26N8O5
• Molecular Weight: 482.49244
• DSSTox Substance ID: DTXSID00531420
• Mol file: 432545-60-3.mol

Synonyms:Methotrexate-methyl-d3, Dimethyl Ester;432545-60-3;Methotrexate-d3 Dimethyl Ester;dimethyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(trideuteriomethyl)amino]benzoyl]amino]pentanedioate;DTXSID00531420;AKOS030243350;N-[4-[[(2,4-Diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic Acid-d3 Dimethyl Ester;Dimethyl N-(4-{[(2,4-diaminopteridin-6-yl)methyl][(~2~H_3_)methyl]amino}benzoyl)glutamate

Chemical Property of Methotrexate-methyl-d3, Dimethyl Ester

Chemical Property:

• PSA: 189.27000
• LogP: 1.34740
• Storage Temp.: Hygroscopic, Refrigerator, Under Inert Atmosphere
• Solubility.: DMSO (Slightly, Sonicated), Methanol (Slightly, Heated, Sonicated)
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 11
• Exact Mass: 485.22144620
• Heavy Atom Count: 35
• Complexity: 735

Purity/Quality:

98% ^*data from raw suppliers

Methotrexate-d3DimethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)OC)C(=O)OC
• Isomeric SMILES: [2H]C([2H])([2H])N(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)OC)C(=O)OC
• Uses: Methotrexate-d3 Dimethyl Ester (cas# 432545-60-3) is a compound useful in organic synthesis.

Technology Process of Methotrexate-methyl-d3, Dimethyl Ester

There total 2 articles about Methotrexate-methyl-d3, Dimethyl Ester 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:

aminopterin (54-62-6,64801-55-4) → methotrexate-methyl-d3-dimethyl ester (432545-60-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 39 mg / NaB⁽²⁾H₃CN; ⁽²⁾HCl / D₂O / pH 6 - 7

2: BF₃*OEt₂ / 20 °C

With hydrogenchloride; deuterated sodium cyanoborohydride; boron trifluoride diethyl etherate; In water-d2;

DOI:10.1002/jlcr.537

Reference yield:

methanol (67-56-1) + methotrexate-methyl-d3 (432545-63-6) → methotrexate-methyl-d3-dimethyl ester (432545-60-3)

Guidance literature:

With boron trifluoride diethyl etherate; at 20 ℃;

DOI:10.1002/jlcr.537

Reference yield:

diethyl cyanophosphonate (2942-58-7) + methotrexate-methyl-d3-dimethyl ester (432545-60-3) → C23H22(2)H3N9O5 (432545-61-4)

Guidance literature:

With triethylamine; In 1-methyl-pyrrolidin-2-one; at 0 - 80 ℃;

DOI:10.1002/jlcr.537

upstream raw materials:

methanol

methotrexate-methyl-d3

aminopterin

Downstream raw materials:

C₂₃H₂₂⁽²⁾H₃N₉O₅