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Screening compounds

Ketotrexate

Also known as Ketotrexato, Ketotrexatum, Ketotrexatum (Latin)

CAS 52196-22-2Formula C21H27N7O6Molar mass 473.49 g/mol
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Ketotrexate chemical structure, C21H27N7O6, CAS 52196-22-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
52196-22-2
Formula
C21H27N7O6
Molar mass
473.49 g/mol
HS code
293359
Category
Screening compounds

What is Ketotrexate?

Plain description, key identifiers and synonyms

Ketotrexate is a folic acid antagonist and mammalian dihydrofolate reductase inhibitor with antineoplastic activity. Ketotrexate inhibits dihydrofolate reductase, an enzyme that reduces dihydrofolic acid to tetrahydrofolic acid which is essential for the synthesis of purine nucleotides and thymidylate. By depleting tetrahydrofolic acid availability, DNA synthesis is halted.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S)-2-[[4-[2-(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid
CAS number
52196-22-2 CAS number cross-checkedOther or deprecated CAS: 52386-42-2, 877017-93-1
Molecular formula
C21H27N7O6
UNII
504RN634MM
InChIKey
KCPBTDJBDDCNQE-KZUDCZAMSA-N
InChI
InChI=1S/C21H27N7O6/c1-28-13(10-24-17-16(28)19(32)27-21(22)26-17)8-9-23-12-4-2-11(3-5-12)18(31)25-14(20(33)34)6-7-15(29)30/h2-5,13-14,23H,6-10H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/t13?,14-/m0/s1
Canonical SMILES
CN1c2c(nc(N)[nH]c2=O)NCC1CCNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
Isomeric SMILES
CN1C(CNC2=C1C(=O)NC(=N2)N)CCNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

Synonyms

  • Ketotrexato
  • Ketotrexatum
  • Ketotrexatum (Latin)
  • N-(4-((2-(2-Amino-1,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)ethyl)amino)benzoyl)glutamic acid
  • N-(p-((2-(2-Amino-1,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)ethyl)amino)benzoyl)-L-glutamic acid
  • (2S)-2-[[4-[2-(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid
  • 5-Methyltetrahydrohomofolic acid
  • Emfolin sodium
  • MTHHF
  • Methyltetrahydrohomofolate
  • 5-methyltetrahydrohomofolate
  • (2S)-2-[[4-[2-(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)ethylamino]benzoyl]amino]pentanedioic acid
  • (4-((2-(2-Amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)ethyl)amino)benzoyl)-L-glutamic acid
  • 2-{4-[2-(2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)ethylamino]phenylcarboxamido}-(2S)-pentanedioic acid
  • N-(4-((2-(2-Amino-1,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)ethyl)amino)benzoyl)-L-glutamic acid
  • N-(4-{[2-(4-Hydroxy-2-imino-5-methyl-1,2,5,6,7,8-hexahydropteridin-6-yl)ethyl]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

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
473.49 g/molcalc.
Exact mass
473.2023 Dacalc.
LogP (octanol/water)
0.13calc.
Topological polar surface area
202.8 Ųcalc.
Hydrogen bond donors
7calc.
Hydrogen bond acceptors
9calc.
Rotatable bonds
10calc.
Heavy atoms
34calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.38calc.
Formal charge
0calc.
Stereocentres
2calc.
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, O=c1[nH]cnc2c1NC(CCNc1ccccc1)CN2

O=c1[nH]cnc2c1NC(CCNc1ccccc1)CN2

3 rings, 20 atoms.

5 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.

Ketotrexate suppliers

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Ketotrexate 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

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

Frequently asked questions

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

What is Ketotrexate?

Ketotrexate is a folic acid antagonist and mammalian dihydrofolate reductase inhibitor with antineoplastic activity. Ketotrexate inhibits dihydrofolate reductase, an enzyme that reduces dihydrofolic acid to tetrahydrofolic acid which is essential for the synthesis of purine nucleotides and thymidylate.

What is the CAS number of Ketotrexate?

The CAS registry number of Ketotrexate is 52196-22-2. Other or deprecated CAS numbers: 52386-42-2, 877017-93-1.

What is the molecular formula and weight of Ketotrexate?

The molecular formula of Ketotrexate is C21H27N7O6 and its molar mass is 473.49 g/mol.

What is Ketotrexate used for?

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

Is Ketotrexate hazardous?

No GHS hazard classification for Ketotrexate 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 Ketotrexate?

Ketotrexate 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 Ketotrexate?

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

What is the price of Ketotrexate?

Suppliers quote Ketotrexate 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 Ketotrexate

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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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