7-Cyanomethotrexate Dimethyl Ester

Base Information

• Chemical Name: 7-Cyanomethotrexate Dimethyl Ester
• CAS No.: 112163-39-0
• Molecular Formula: C23H25N9O5
• Molecular Weight: 507.50200
• DSSTox Substance ID: DTXSID001112191
• Mol file: 112163-39-0.mol

Synonyms:7-Cyanomethotrexate Dimethyl Ester;112163-39-0;dimethyl (2S)-2-[[4-[(2,4-diamino-7-cyanopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate;DTXSID001112191;Dimethyl (4-(((2,4-diamino-7-cyanopteridin-6-yl)methyl)(methyl)amino)benzoyl)-L-glutamate;L-Glutamic acid, N-[4-[[(2,4-diamino-7-cyano-6-pteridinyl)methyl]methylamino]benzoyl]-, dimethyl ester

Chemical Property of 7-Cyanomethotrexate Dimethyl Ester

Chemical Property:

• PKA: 13.40±0.46(Predicted)
• PSA: 213.06000
• Density: 1.45g/cm3
• LogP: 1.21908
• Solubility.: DMF, DMSO, Ethanol, Methanol
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 11
• Exact Mass: 507.19786493
• Heavy Atom Count: 37
• Complexity: 859

Purity/Quality:

96% ^*data from raw suppliers

7-CyanomethotrexateDimethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(CC1=C(N=C2C(=N1)C(=NC(=N2)N)N)C#N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)OC)C(=O)OC
• Isomeric SMILES: CN(CC1=C(N=C2C(=N1)C(=NC(=N2)N)N)C#N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)OC)C(=O)OC
• Uses: An intermediate in the production of Methotrexate metabolites

Technology Process of 7-Cyanomethotrexate Dimethyl Ester

There total 3 articles about 7-Cyanomethotrexate 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: 86.0%

methotrexate dimethyl ester (34378-65-9) + diethyl cyanophosphonate (2942-58-7) → 7-cyanomethotrexate dimethyl ester (112163-39-0)

Guidance literature:

With water; triethylamine; In acetonitrile; for 18h; Ambient temperature;

DOI:10.1002/jps.2600760810

Reference yield: 49.0%

methotrexate dimethyl ester (34378-65-9) + diethyl cyanophosphonate (2942-58-7) → 7-cyanomethotrexate dimethyl ester (112163-39-0) + 2-(4-{[7-Cyano-2,4-bis-(diethoxy-phosphorylamino)-pteridin-6-ylmethyl]-methyl-amino}-benzoylamino)-pentanedioic acid dimethyl ester

Guidance literature:

With triethylamine; In acetonitrile; for 18h; Ambient temperature;

DOI:10.1002/jps.2600760810

Reference yield:

methotrexate (60388-53-6) → 7-cyanomethotrexate dimethyl ester (112163-39-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 77 percent / BF₃*Et₂O / 3.5 h / Heating

2: 86 percent / Et₃N, H₂O / acetonitrile / 18 h / Ambient temperature

With boron trifluoride diethyl etherate; water; triethylamine; In acetonitrile;

DOI:10.1002/jps.2600760810

upstream raw materials:

methotrexate dimethyl ester

diethyl cyanophosphonate

methotrexate

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