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Screening compounds

Dichloromethotrexate

Also known as Dichloroamethopterin, 3',5'-Dichloromethotrexate, Methotrexate, dichloro-

CAS 528-74-5Formula C20H20Cl2N8O5Molar mass 523.34 g/mol
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Dichloromethotrexate chemical structure, C20H20Cl2N8O5, CAS 528-74-5
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
528-74-5
Formula
C20H20Cl2N8O5
Physical form
Powder
Solubility
Less than 1 mg/mL at 72 °F (NTP, 1992)
HS code
293359
Category
Screening compounds
Illustrative photo, closed white HDPE bottles and amber jars on a laboratory bench
Typical packagingIllustrative packaging image, not the actual product

What is Dichloromethotrexate?

Plain description, key identifiers and synonyms

Dichloromethotrexate is a chlorinated methotrexate derivative. Dichloromethotrexate inhibits the enzyme dihydrofolate reductase, thereby preventing the synthesis of purine nucleotides and thymidylates and inhibiting DNA and RNA synthesis. This agent is metabolized and excreted by the liver. (NCI04)

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CAS number
528-74-5 CAS number cross-checked
Molecular formula
C20H20Cl2N8O5
UNII
29NS58S465
InChIKey
MCEHFIXEKNKSRW-LBPRGKRZSA-N
InChI
InChI=1S/C20H20Cl2N8O5/c1-30(7-9-6-25-17-14(26-9)16(23)28-20(24)29-17)15-10(21)4-8(5-11(15)22)18(33)27-12(19(34)35)2-3-13(31)32/h4-6,12H,2-3,7H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/t12-/m0/s1
Canonical SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1c(Cl)cc(C(=O)NC(CCC(=O)O)C(=O)O)cc1Cl
Isomeric SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3Cl)C(=O)N[C@@H](CCC(=O)O)C(=O)O)Cl

Synonyms

  • Dichloroamethopterin
  • 3',5'-Dichloromethotrexate
  • Methotrexate, dichloro-
  • 3,5-Dichloromethotrexate
  • 3',5'-Dichloroamethopterin
  • Amethopterin, 3',5'-dichloro-
  • 3',5'-Dichloro-4-amino-4-deoxy-N(sup 10)-methylpteroglutamic acid
  • Glutamic acid, N-(3,5-dichloro-4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-
  • Glutamic acid, N-(3,5-dichloro-4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, L-
  • L-Glutamic acid, N-(3,5-dichloro-4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-
  • L-Glutamic acid, N-[3,5-dichloro-4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-
  • Glutamic acid, N-[3,5-dichloro-4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, L-
  • Methotrexate, Dichloro
  • 3'-5'-Dichloromethotrexate
  • 3', 5'-Dichloroamethopterin
  • Amethopterin, 3',5'-dichloro
  • N-(3,5-Dichloro-4-((2, 4-diamino-6-pteridinylmethyl)methylamino)benzoyl)glutamic acid
  • N-(3,5-Dichloro-4-((2,4-diamino-6-pteridinylmethyl)methylamino)benzoyl) Glutamic Acid
  • Glutamic acid, N-(3,5-dichloro-4-(((2, 4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-
  • Glutamic acid, N-(3,5-dichloro-4-(((2, 4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, L-
  • Glutamic Acid, N-(3,5-dichloro-4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-L-
  • L-Glutamic acid, N-(3,5-dichloro-4-(((2, 4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-
  • (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
  • 3',5'-Dichloro-4-amino-4-deoxy-N(sup10)-methylpteroglutamic acid
  • N-(3,5-Dichloro-4-((2,4-diamino-6-pteridinylmethyl)methylamino)benzoyl)glutamic acid
Show all 34 synonyms
  • N-(3,5-dichloro-4-((2,4-diamino-6-pteridinyl)methyl)methyl)methylaminobenzoylglutamic acid
  • 4-26-00-03834 (Beilstein Handbook Reference)
  • 3',5'-Dichloromethotrexate, Methotrexate, dichloro-, NSC 145883, NSC 29630
  • (3,5-dichloro-4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzoyl)-L-glutamic acid
  • (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid
  • 2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
  • L-Glutamic acid, N-[[(2,4-diamino-6-pteridinyl)methyl][methyl]amino]-3,5-dichlorobenzoyl]-
  • N-(3,5-Dichloro-4-[[(2,4-diamino-6-pteridinyl)methyl](methyl)amino]benzoyl)glutamic acid #
  • N-(3,5-dichloro-4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid

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

Physical form
Powderexp.
Solubility
Less than 1 mg/mL at 72 °F (NTP, 1992)exp.

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
523.34 g/molcalc.
Exact mass
522.0934 Dacalc.
LogP (octanol/water)
1.58calc.
Topological polar surface area
210.5 Ųcalc.
Hydrogen bond donors
5calc.
Hydrogen bond acceptors
10calc.
Rotatable bonds
9calc.
Heavy atoms
35calc.
Rings
3calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.25calc.
Formal charge
0calc.
Stereocentres
1calc.
Lipinski rule of five
Passes (1 violation)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

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

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

Dichloromethotrexate suppliers

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Dichloromethotrexate price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Pharmacological actions

  • Antineoplastic Agents
  • Folic Acid Antagonists

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 Dichloromethotrexate 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 Dichloromethotrexate is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Dichloromethotrexate, based on the data on this page

What is Dichloromethotrexate?

Dichloromethotrexate is a chlorinated methotrexate derivative. Dichloromethotrexate inhibits the enzyme dihydrofolate reductase, thereby preventing the synthesis of purine nucleotides and thymidylates and inhibiting DNA and RNA synthesis. This agent is metabolized and excreted by the liver. (NCI04)

What is the CAS number of Dichloromethotrexate?

The CAS registry number of Dichloromethotrexate is 528-74-5.

What is the molecular formula and weight of Dichloromethotrexate?

The molecular formula of Dichloromethotrexate is C20H20Cl2N8O5 and its molar mass is 523.34 g/mol.

What is Dichloromethotrexate used for?

Known uses and roles of Dichloromethotrexate include building blocks in research and laboratory, screening compounds in research and laboratory, antineoplastic agents and folic acid antagonists.

Is Dichloromethotrexate hazardous?

No GHS hazard classification for Dichloromethotrexate is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Dichloromethotrexate?

Dichloromethotrexate 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 Dichloromethotrexate?

Post a free request on CompoundList and suppliers of Dichloromethotrexate will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Dichloromethotrexate?

Suppliers quote Dichloromethotrexate 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

Practical guides that help when you source, ship or handle Dichloromethotrexate

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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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