Chemical Properties of Methotrexate (CAS 59-05-2)

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)

InChI Key

FBOZXECLQNJBKD-UHFFFAOYSA-N

Formula

C20H22N8O5

SMILES

CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1

Molecular Weight¹

454.44

CAS

59-05-2

Other Names

• 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-(+)-
• Amethopterin
• CL-14377
• MTX
• NSC 740
• R 9985
• 4-Amino-N10-methylpteroylglutamic acid
• 4-Amino-10-methylfolic acid
• (+)-Amethopterin
• L-Amethopterin
• Amethopterine
• Antifolan
• EMT 25,299
• Glutamic acid, N-(p-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, L-
• Hdmtx
• L-(+)-N-(p-(((2,4-Diamino-6-pteridinyl)methyl)methylamino)benzoyl)glutamic acid
• Metatrexan
• Methotextrate
• Methylaminopterin
• N-(p-(((2,4-Diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-(+)-glutamic acid
• N-(p-((2,4-Diamino-6-pteridyl)methyl)methylamino)benzoyl)glutamic acid, (L)-
• N-Bismethylpteroylglutamic acid
• NCI-C04671
• X 133
• Emtexate
• Kyselina 4-amino-N10-methylpteroylglutamova
• Kyselina N-(p-((2,4-diamino-6-pteridinylmethyl)methylamino)benzoyl)-L-glutamova
• Ledertrexate
• Methotrexat
• Methylaminopterinum
• Mexate
• Rheumatrex
• N-(4-[[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino]benzoyl)glutamic acid, (L)-
• Methotrexat-Ebewe
• Trexall

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Similar Compounds

Find more compounds similar to Methotrexate.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) ⚠️ Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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