Methotrexate Sodium

Base Information

• Chemical Name: Methotrexate Sodium
• CAS No.: 15475-56-6
• Molecular Formula: C₂₀H₂₀N₈O₅*2Na
• Molecular Weight: 498.409
• European Community (EC) Number: 231-022-0,239-495-5
• UNII: 3IG1E710ZN
• ChEMBL ID: CHEMBL3244648
• DSSTox Substance ID: DTXSID3037123
• NCI Thesaurus Code: C1735
• Nikkaji Number: J122.426C
• RXCUI: 287734
• Wikidata: Q27122181
• Mol file: 15475-56-6.mol

Synonyms:Amethopterin;Dicesium Salt Methotrexate;Hydrate, Methotrexate;Methotrexate;Methotrexate Hydrate;Methotrexate Sodium;Methotrexate, (D)-Isomer;Methotrexate, (DL)-Isomer;Methotrexate, Dicesium Salt;Methotrexate, Disodium Salt;Methotrexate, Sodium Salt;Mexate;Sodium, Methotrexate

Chemical Property of Methotrexate Sodium

Chemical Property:

• Appearance/Colour: Orange to yellow crystalline powder
• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 213.37000
• Density: g/cm³
• LogP: 0.48700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 498.13520433
• Heavy Atom Count: 35
• Complexity: 693

Purity/Quality:

99% ^*data from raw suppliers

Sodium (S)-4-carboxy-2-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)butanoate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
• Isomeric SMILES: CN(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-].[Na+].[Na+]
• Recent ClinicalTrials: Blinatumomab and Combination Chemotherapy or Dasatinib, Prednisone, and Blinatumomab in Treating Older Patients With Acute Lymphoblastic Leukemia
• Recent EU Clinical Trials: Age-adjusted high-dose chemotherapy followed by autologous stem cell transplantation or conventional chemotherapy with R-MP as first-line treatment in elderly primary CNS lymphoma patients – a randomized phase III trial

Technology Process of Methotrexate Sodium

There total 1 articles about Methotrexate Sodium 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:

methotrexate (60388-53-6) → methotrexate disodium salt (7413-34-5,7532-09-4,15475-56-6)

Guidance literature:

With sodium hydroxide; In water; Alkaline aqueous solution;

Reference yield: 98.0%

methotrexate disodium salt (7413-34-5,7532-09-4,15475-56-6) → 3'-monochloromethotrexate (5472-96-8)

Guidance literature:

With tert-butylhypochlorite; In acetic acid;

DOI:10.1021/jo01291a034

Reference yield: 80.0%

methotrexate disodium salt (7413-34-5,7532-09-4,15475-56-6) → 3',5'-dichloro-methotrexate (528-74-5,88442-77-7)

Guidance literature:

With tert-butylhypochlorite; In acetic acid; at 25 ℃; for 1h;

DOI:10.1021/jo01291a034

upstream raw materials:

methotrexate

Downstream raw materials:

3',5'-dichloro-methotrexate

3'-monochloromethotrexate

Refernces