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Methotrexate disodium salt - 10mM in Water, high purity , CAS No.7413-34-5, Dihydrofolate reductase inhibitor
Basic Description
Synonyms
Methotrexate disodium salt | 7413-34-5 | methotrexate disodium | METHOTREXATE SODIUM | Sodium methotrexate | Disodium methotrexate | MTX disodium | Ledertrexate | Trexall | Amethopterin sodium | Abitrexate | Mexate | Mexate-Aq Preserved | Methotrexat dinatrium | Methotrexate sodium
Specifications & Purity
10mM in Water
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Action Type
INHIBITOR
Mechanism of action
Dihydrofolate reductase inhibitor
Product Description
Application
Inhibits the metabolism of folic acid
Taxonomic Classification
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.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
disodium;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
INCHI
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
InChIKey
DASQOOZCTWOQPA-GXKRWWSZSA-L
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+]
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Boil Point(°C)
823° C
Melt Point(°C)
212-216° C
Molecular Weight
498.400 g/mol
XLogP3
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
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