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Screening compounds

Diethyl methotrexate

Also known as Methotrexate diethyl ester, Diethyl N-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-glutamate, Diethyl N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-l-glutamate

CAS 43170-88-3Formula C24H30N8O5Molar mass 510.56 g/molEC 256-127-9
GHS signal word: Danger. Pictograms: Acute toxicity (severe), Serious health hazard
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Diethyl methotrexate chemical structure, C24H30N8O5, CAS 43170-88-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
43170-88-3
Formula
C24H30N8O5
Molar mass
510.56 g/mol
EC number
256-127-9
HS code
293359
Category
Screening compounds

What is Diethyl methotrexate?

Plain description, key identifiers and synonyms

Diethyl methotrexate is a chemical substance with the molecular formula C24H30N8O5 and a molar mass of 510.56 g/mol. Its CAS registry number is 43170-88-3. The IUPAC name is diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
CAS number
43170-88-3 CAS number cross-checked
EC number
256-127-9
Molecular formula
C24H30N8O5
UNII
JTM482599Z
InChIKey
MZRRIAJJDAPQRO-KRWDZBQOSA-N
InChI
InChI=1S/C24H30N8O5/c1-4-36-18(33)11-10-17(23(35)37-5-2)29-22(34)14-6-8-16(9-7-14)32(3)13-15-12-27-21-19(28-15)20(25)30-24(26)31-21/h6-9,12,17H,4-5,10-11,13H2,1-3H3,(H,29,34)(H4,25,26,27,30,31)/t17-/m0/s1
Canonical SMILES
CCOC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OCC
Isomeric SMILES
CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N

Synonyms

  • Methotrexate diethyl ester
  • Diethyl N-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-glutamate
  • Diethyl N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-l-glutamate
  • L-Glutamic acid, N-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, diethyl ester
  • L-Glutamic acid, N-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, 1,5-diethyl ester
  • (S)-Diethyl 2-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioate
  • diethyl n-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-l-glutamate
  • diethyl (4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzoyl)-L-glutamate

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
510.56 g/molcalc.
Exact mass
510.2339 Dacalc.
LogP (octanol/water)
1.23calc.
Topological polar surface area
188.5 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
12calc.
Rotatable bonds
11calc.
Heavy atoms
37calc.
Rings
3calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.38calc.
Formal charge
0calc.
Stereocentres
1calc.
Lipinski rule of five
Fails (2 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, c1ccc(NCc2cnc3ncncc3n2)cc1

c1ccc(NCc2cnc3ncncc3n2)cc1

3 rings, 18 atoms.

202 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS06: Acute toxicity (severe)
Acute toxicity (severe)
GHS08: Serious health hazard
Serious health hazard

Hazard statements

  • H301Toxic if swallowed.
  • H311Toxic in contact with skin.
  • H315Causes skin irritation.
  • H319Causes serious eye irritation.
  • H331Toxic if inhaled.
  • H335May cause respiratory irritation.
  • H340May cause genetic defects.
  • H351Suspected of causing cancer.
  • H360May damage fertility or the unborn child.
Precautionary statements (24)
  • P203Obtain, read and follow all safety instructions before use.
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P262Do not get in eyes, on skin, or on clothing.
  • P264Wash skin thoroughly after handling.
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P270Do not eat, drink or smoke when using this product.
  • P271Use only outdoors or in a well-ventilated area.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P301 + P316If swallowed: Get emergency medical help immediately.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P305 + P351 + P338If in eyes: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P316Get emergency medical help immediately.
  • P318If exposed or concerned, get medical advice.
  • P319Get medical help if you feel unwell.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P332 + P317If skin irritation occurs: Get medical help.
  • P337 + P317If eye irritation persists: Get medical help.
  • P361 + P364Take off immediately all contaminated clothing. And wash it before reuse.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P405Store locked up.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

Diethyl methotrexate suppliers

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Diethyl methotrexate price

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Diethyl methotrexate is traded under.

HS 2933.59Indicative HS code

Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other

World exports in 2024
$18.4B
+10.5% vs 2023, imports $24.8B
2019 to 2024
Top exporters
  1. Ireland43.6%
  2. Switzerland * partner reported26.3%
  3. China7.9%
Top importers
  1. Slovenia30.3%
  2. United States30.1%
  3. Germany15.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Diethyl methotrexate is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Diethyl methotrexate, based on the data on this page

What is Diethyl methotrexate?

Diethyl methotrexate is a chemical substance with the molecular formula C24H30N8O5 and a molar mass of 510.56 g/mol. Its CAS registry number is 43170-88-3. The IUPAC name is diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate.

What is the CAS number of Diethyl methotrexate?

The CAS registry number of Diethyl methotrexate is 43170-88-3.

What is the molecular formula and weight of Diethyl methotrexate?

The molecular formula of Diethyl methotrexate is C24H30N8O5 and its molar mass is 510.56 g/mol.

What is Diethyl methotrexate used for?

Known uses and roles of Diethyl methotrexate include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Diethyl methotrexate hazardous?

Diethyl methotrexate carries the GHS signal word "Danger". Main hazards: toxic if swallowed, toxic in contact with skin, causes skin irritation. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Diethyl methotrexate?

Diethyl methotrexate is usually classified under HS code 293359 (Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Diethyl methotrexate?

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What is the price of Diethyl methotrexate?

Suppliers quote Diethyl methotrexate on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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