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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 Mass:
454.45 g/mol
Names and Synonyms:
Methotrexate
L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-
Glutamic acid, N-[p-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, L-(+)-
N-[4-[[(2,4-Diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamic acid
CL 14377
Amethopterin
4-Amino-10-methylfolic acid
4-Amino-N10-methylpteroylglutamic acid
N-[p-[[2,4-Diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-(+)-glutamic acid
Methotrexate
MTX
NSC 740
R 9985
Antifolan
L-Methotrexate
Amethopterine
4-Amino-N10-methylfolic acid
(+)-Amethopterin
L-Amethopterin
Methotrexat-Ebewe
Ledertrexate
Emtexate
Mexate
Metatrexan
EMT 25299
Methylaminopterin
Rheumatrex
Methoxtrexate
Trexall
Emthexate PF
Emtrexate
(2S)-2-[[4-[[(2,4-Diaminopteridin-6-yl)methyl]methylamino]benzoyl]amino]pentanedioic acid
Folitrax
Folex PFS
Folex
Mexate-AQ
Methotrexate LPF
Trilem
Zexate
Oncotrex
Methocip
Merex
Caditrex
Remtrex
Metorex
Methocel
LMTX
Nordimet
Jylamvo
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
Key Properties
Melting Point
195 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 454.45 g/mol | CAS Common Chemistry |
| 454.44700000000023 g/mol | RDKit | |
| 454.1713158039999 g/mol | RDKit | |
| Canonical SMILES | 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 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=FBOZXECLQNJBKD-ZDUSSCGKSA-N | CAS Common Chemistry |
| Melting Point | 195 °C | CAS Common Chemistry |
| Name | Methotrexate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 211.26999999999995 Ų | RDKit |
| LogP | 0.09877000000000058 | RDKit |
| Molar Refractivity | 116.25960000000003 | RDKit |
