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Methotrexate 5-methyl ester

CAT: 0931-T25797-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0931-T25797-02Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
67022-39-3
Target
Others, Antifolate
Related Pathways
Others, Cell Cycle/Checkpoint
Bioactivity
Methotrexate 5-methyl ester is an impurity of Methotrexate which is a folic acid antagonist. It's used as an antineoplastic and antirheumatic.
Smiles
NC=1C2=C(N=CC(CN(C)C3=CC=C(C(N[C@@H](CCC(OC)=O)C(O)=O)=O)C=C3)=N2)N=C(N)N1
Molecular Formula
C21H24N8O5
Molecular Weight
468.47
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Methotrexate 5-methyl ester
CAS Number67022-39-3
PubChem CID14537265
IUPAC Name(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
Molecular FormulaC21H24N8O5
Molecular Weight468.5
XLogP-1.5
Topological Polar Surface Area200
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Heavy Atom Count34
Formal Charge0
Complexity719
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)OC)C(=O)O
InChI
InChI=1S/C21H24N8O5/c1-29(10-12-9-24-18-16(25-12)17(22)27-21(23)28-18)13-5-3-11(4-6-13)19(31)26-14(20(32)33)7-8-15(30)34-2/h3-6,9,14H,7-8,10H2,1-2H3,(H,26,31)(H,32,33)(H4,22,23,24,27,28)/t14-/m0/s1
InChIKey
RYGFOBBTCUXHBB-AWEZNQCLSA-N
Chemical Structure
2D Structure
2D structure of Methotrexate 5-methyl ester
CAS: 67022-39-3
CID: 14537265
Formula: C21H24N8O5
MW: 468.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight468.5
XLogP3-1.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Exact Mass468.18696590
Monoisotopic Mass468.18696590
Topological Polar Surface Area200 Ų
Heavy Atom Count34
Formal Charge0
Complexity719
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
597187Methotrexate 5-methyl ester
HY-135101-01Methotrexate γ-Methyl Ester
OR1039768Methotrexate ?-Methyl Ester
164882Methotrexate α-Methyl Ester
TRC-M260700-10MGMethotrexate a-Methyl Ester (>90%)
TRC-M260705-50MGMethotrexate gamma-Methyl Ester
597185Methotrexate 1-methyl ester
IM71453-01Methotrexate-5-monomethyl ester
sc-218708Methotrexate-methyl-d3, Dimethyl Ester
HY-Z15986Methotrexate diethyl ester

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