Methotrexate disodium salt - ≥98% , Dihydrofolate reductase inhibitor, CAS No.7413-34-5, Dihydrofolate reductase inhibitor

CAS: 7413-34-5 Cat. No.: M338754 Molecular Weight: 498.4 EC Number: 231-022-0

GRADE & PURITY ≥98%

Synonyms

Methotrexate, Sodium Salt | DTXCID1017123 | MS-20174 | Disodium methotrexate | DS-3425 | 3,6-Endomethylenephthalic anhydride, 1,2,3,6-tetrahydro- | Amethopterin (disodium);CL14377 (disodium);WR19039 (disodium) | METHOTREXATE DISODIUM SALT [MI] | METHOTREX

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Application

Inhibits the metabolism of folic acid     

Specifications

Synonyms

Methotrexate, Sodium Salt | DTXCID1017123 | MS-20174 | Disodium methotrexate | DS-3425 | 3, 6-Endomethylenephthalic anhydride, 1, 2, 3, 6-tetrahydro- | Amethopterin (disodium);CL14377 (disodium);WR19039 (disodium) | METHOTREXATE DISODIUM SALT [MI] | METHOTREX

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Mechanism of action

Dihydrofolate reductase inhibitor

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197403
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197403
• 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+]
• IUPAC Name: disodium;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
• InChIKey: DASQOOZCTWOQPA-GXKRWWSZSA-L
• INCHI: 1S/C20H22N8O5.2Na/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);;/q;2*+1/p-2/t13-;;/m0../s1
• 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+]
• RTECS: MA1232000
• Molecular Weight: 498.4
• Reaxy-Rn: 4644426
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4644426&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pteridines and derivatives
      • Subclass Pterins and derivatives
        • Level5 Pteroic acids and derivatives
          • Level6 Folic acids and derivatives
            • Level7 Folic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pteridines and derivatives
• Subclass: Pterins and derivatives
• Intermediate Tree Nodes: Pteroic acids and derivatives - Folic acids and derivatives
• Direct Parent: Folic acids
• Alternative Parents: Glutamic acid and derivatives Hippuric acids N-acyl-alpha amino acids Aminobenzamides Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Aralkylamines Aminopyrimidines and derivatives Imidolactams Dicarboxylic acids and derivatives Pyrazines Heteroaromatic compounds Carboxylic acid salts Secondary carboxylic acid amides Amino acids Carboxylic acids Azacyclic compounds Primary amines Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organic oxides Organic sodium salts Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Folic acid - Glutamic acid or derivatives - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Hippuric acid - Hippuric acid or derivatives - Alpha-amino acid or derivatives - Aminobenzamide - Aminobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzoyl - Aralkylamine - Aminopyrimidine - Imidolactam - Pyrazine - Benzenoid - Monocyclic benzene moiety - Pyrimidine - Dicarboxylic acid or derivatives - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Carboxamide group - Carboxylic acid salt - Tertiary amine - Secondary carboxylic acid amide - Azacycle - Organic alkali metal salt - Carboxylic acid derivative - Carboxylic acid - Primary amine - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Organic zwitterion - Organopnictogen compound - Organic oxygen compound - Organic oxide - Organic sodium salt - Organic salt - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as folic acids. These are heterocyclic compounds based on the 4-[(pteridin-6-ylmethyl)amino]benzoic acid skeleton conjugated with one or more L-glutamate units.
• External Descriptors: organic sodium salt

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Solubility: insoluble in EtOH; insoluble in DMSO; ≥56.2 mg/mL in H2O
• Sensitivity: moisture & light sensitive
• Boil Point(°C): 823° C
• Melt Point(°C): 212-216° C
• Molecular Weight: 498.400 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 498.135 Da
• Monoisotopic Mass: 498.135 Da
• Topological Polar Surface Area: 216.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 693.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3