Compound Selection

Formula: C20H24N8O6

MW: 472.46

Salt: H2O

CAS: 133073-73-1

MDL NUMBER: MFCD00150845

IUPAC: 2-[(4-{[(2,4-diaminopteridin-6-yl)methyl]methylamino}phenyl)carbonylamino]pent anedioic acid, hydrate

Smiles: Nc1c2c(ncc(n2)CN(C)c2ccc(cc2)C(NC(CCC(=O)O)C(=O)O)=O)nc(n1)N.O

Anticancer Drug

THERAPEUTIC CATEGORY: Antineoplastic

ACCEPTORS: 6

DONORS: 9

ROTATION BONDS: 9

N+O: 14

Chiral Centers: 1

LogP: -2.63

LogS: -2.68

LIPINSKI: 3

Synonyms: METHOTREXATE;METHYLAMINOPTERIN;METHYLAMINOPTERINE;ANTIFOLAN;L-(+)-AMETHOPTERIN;4-AMINO-N 10-METHYLPTEROYL-L-GLUTAMIC ACID;4-AMINO-10-METHYLPTEROYLGLUTAMIC ACID;(+)-4-AMINO-10-METHYLFOLIC ACID

CAS:59-05-2

MF:C20H22N8O5

MW:454.44

EINECS:200-413-8

Product Categories:Aromatic Esters;Antibiotics for Research and Experimental Use;Antitumors for Research and Experimental Use;Biochemistry;Others (Antibiotics for Research and Experimental Use);Intermediates & Fine Chemicals;Pharmaceuticals;API's;Antitumour Methotrexate

Chemical Properties: mp 195C storage temp. -20C solubility H2O: insoluble form powder Water Solubility Insoluble. <0.1 g/100 mL at 19 C Merck 5985 Stability:Stable, but light sensitive and hygroscopic. Incompatible with strong acids, strong oxidizing agents. Store at -15C or below.

CAS DataBase Reference: 59-05-2(

CAS DataBase Reference: ) NIST Chemistry ReferenceMethotrexate(59-05-2) EPA Substance Registry SystemL-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl) methyl]methylamino]benzoyl]- (59-05-2) T Risk Statements 61-25-36/38-46 Safety Statements 53-26-36/37-45-36/37/39 RIDADR UN 2811 6.1/PG 3 WGK Germany 3 RTECS MA1225000 F 3-8-10 HazardClass 6.1(b) PackingGroup III Hazardous Substances Data59-05-2(Hazardous Substances Data) (+)-4-Amino-10-methylfolic acid Methotrexate

Usage And Synthesis:

Chemical Properties: Yellow Crystaline Powder UsageUsed as a antineoplastic and antirheumatic. A folic Acid antagonist General DescriptionOdorless yellow to orange-brown crystalline powder. Air & Water ReactionsMethotrexate is sensitive to hydrolysis, oxidation and light. Insoluble in water. Reactivity ProfileMethotrexate decomposes in very acidic or alkaline conditions. Methotrexate is incompatible with strong oxidizing agents and strong acids. Fire HazardFlash point data for Methotrexate are not available; however, Methotrexate is probably combustible. Biological ActivityCytotoxic agent. Inhibits thymidylate synthetase and de novo purine synthesis. Potent folic acid antagonist; inhibits dihydrofolate reductase. Also inhibits Ras carboxyl methylation in DKOB8 cells, leading to decreased p44 and Akt activation. Methotrexate

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