Chemical Properties of Methotrexate

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

SMILES

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

Molecular Weight¹

454.45

Other Names

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

log₁₀WS : Log10 of Water solubility in mol/l.
logP_oct/wat : Octanol/Water partition coefficient.
McVol : McGowan's characteristic volume (ml/mol).
¹: Molecular weight from the IUPAC atomic weights tables.

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Physical Properties

Property	Value	Unit	Source
log₁₀WS	-4.30		Relay (1.0) Calculated Property
logP_oct/wat	0.268		Crippen Calculated Property
McVol	321.970	ml/mol	McGowan Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Zinc octaethylporphyrin chloride.

Thymine, 1-alpha-l-rhamnopyranosyl-.

Thymidine, 3'-O-cyclotetramethylene-tertbutylsilyl, 5'-O-acetyl.

Thymidine, 3'-O-cyclotetramethylene-isopropylsilyl, 5'-O-acetyl.

Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-6-(trimethylsilyl)-, (5«alpha»,6«alpha»)-.

ERGOCRYPTINE.

Nicocodine.

Mephenesin, 2-(N,N-dimethylaminomethyl)-ferroceneboronate.

[2,2'-Bimorphinan]-3,3',6,6'-tetrol, 7,7',8,8'-tetradehydro-4,5:4',5'-diepoxy-17,17'-dimethyl-, (5«alpha»,6«alpha»)-(5'«alpha»,6'«alpha»)-.

BUPRENORPHINE.

PACLITAXEL.

Triazolo[4,5-d]pyrimidin-7-ol,3h-v-, 5-amino-3-(2',3'-o-isopropylidene-beta-d-ribofuranosyl)-, 5'-diphenyl phosphate (keto form).

Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5«alpha»,6«alpha»)-, bis(trifluoroacetate) (ester).

ERGOTAMINE.

DIHYDROERGOKRYPTINE.

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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