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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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| 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 |
| LogP | 0.09877000000000058 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 116.25960000000003 | RDKit |
