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Methotrexate

CAS: 59-05-2 | C20H22N8O5

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 59-05-2
Molecular Formula: C20H22N8O5
Molecular Weight: 454.44700000000023 g/mol

Names and Synonyms:

Methotrexate
Jylamvo
Nordimet
LMTX
Methocel
Metorex
Remtrex
Caditrex
Merex
Methocip
Oncotrex
Zexate
Trilem
Methotrexate LPF
Mexate-AQ
Folex
Folex PFS
Folitrax
(2S)-2-[[4-[[(2,4-Diaminopteridin-6-yl)methyl]methylamino]benzoyl]amino]pentanedioic acid
Emtrexate
Emthexate PF
Trexall
Methoxtrexate
Rheumatrex
Methylaminopterin
EMT 25299
Metatrexan
Mexate
Emtexate
Ledertrexate
Methotrexat-Ebewe
L-Amethopterin
(+)-Amethopterin
4-Amino-N10-methylfolic acid
Amethopterine
L-Methotrexate
Antifolan
R 9985
NSC 740
MTX
Methotrexate
N-[p-[[2,4-Diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-(+)-glutamic acid
4-Amino-N10-methylpteroylglutamic acid
4-Amino-10-methylfolic acid
Amethopterin
CL 14377
N-[4-[[(2,4-Diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid
Glutamic acid, N-[p-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, L-(+)-
L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-

Identifiers:

SMILES:
CN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChI:
InChI=1S/C20H22N8O5/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)/t13-/m0/s1

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Molecular

Property Value Source
Molecular Weight 454.44700000000023 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 454.1713158039999 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 33 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 9 count RDKit
Hydrogen Bond Donors 6 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 9 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 3 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 211.26999999999995 Ų RDKit

Physical Properties

Property Value Source
LogP 0.09877000000000058 RDKit
molecular_mass 454.45 g/mol Legacy Database
cas-canonical-smile O=C(O)CCC(NC(=O)C1=CC=C(C=C1)N(C)CC=2N=C3C(=NC2)N=C(N=C3N)N)C(=O)O None Legacy Database
cas-inchi InChI=1S/C20H22N8O5/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)/t13-/m0/s1 None Legacy Database
cas-inchi-key InChIKey=FBOZXECLQNJBKD-ZDUSSCGKSA-N None Legacy Database
cas-melting-point 195 °C None Legacy Database
cas-name Methotrexate None Legacy Database

Molar

Property Value Source
Molar Refractivity 116.25960000000003 RDKit

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