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Screening compounds

7-Methotrexate

Also known as N-(4-(((2,4-Diamino-7-pteridinyl)methyl)methylamino)benzoyl)-L-glutamic acid, (2S)-2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid, 7-Mtx

CAS 52980-66-2Formula C20H22N8O5Molar mass 454.45 g/mol
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7-Methotrexate chemical structure, C20H22N8O5, CAS 52980-66-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
52980-66-2
Formula
C20H22N8O5
Molar mass
454.45 g/mol
HS code
293359
Category
Screening compounds

What is 7-Methotrexate?

Plain description, key identifiers and synonyms

7-Methotrexate is a chemical substance with the molecular formula C20H22N8O5 and a molar mass of 454.45 g/mol. Its CAS registry number is 52980-66-2. The IUPAC name is (2S)-2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S)-2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CAS number
52980-66-2 CAS number cross-checkedOther or deprecated CAS: 65118-42-5
Molecular formula
C20H22N8O5
InChIKey
UUVPYTIBUIBXTJ-ZDUSSCGKSA-N
InChI
InChI=1S/C20H22N8O5/c1-28(9-11-8-23-15-16(21)26-20(22)27-17(15)24-11)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)(H4,21,22,24,26,27)/t13-/m0/s1
Canonical SMILES
CN(Cc1cnc2c(N)nc(N)nc2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
Isomeric SMILES
CN(CC1=CN=C2C(=NC(=NC2=N1)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

Synonyms

  • N-(4-(((2,4-Diamino-7-pteridinyl)methyl)methylamino)benzoyl)-L-glutamic acid
  • (2S)-2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
  • 7-Mtx
  • (4-(((2,4-diaminopteridin-7-yl)methyl)(methyl)amino)benzoyl)-L-glutamic acid
  • N-(4-(((2,4-Diamino-7-pteridinyl)methyl)methylamino)benzoyl)-DL-glutamic acid
  • N-(p-(((2,4-Diamino-7-pteridinyl)methyl)methylamino)benzoyl)-DL-glutamic acid
  • Glutamic acid, N-(p-(((2,4-diamino-7-pteridinyl)methyl)methylamino)benzoyl)-, DL-
  • Glutamic acid, N-(p-(((2,4-diamino-7-pteridinyl)methyl)methylamino)benzoyl)-, L-
  • N-(4-(((2,4-Diamino-7-pteridyl)methyl)-N(sup 10)-methylamino)benzoyl)glutamic acid
  • DL-Glutamic acid, N-(4-(((2,4-diamino-7-pteridinyl)methyl)methylamino)benzoyl)-
  • L-Glutamic acid, N-(4-(((2,4-diamino-7-pteridinyl)methyl)methylamino)benzoyl)-
  • N-[p-[[(2,4-diaminopteridin-7-yl)methyl ]methylamino]benzoyl ]-l-glutamic acid
  • N-(4-{[(4-Amino-2-imino-2,3-dihydropteridin-7-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid
  • N-(4-{[(4-Amino-2-imino-2,3-dihydropteridin-7-yl)methyl](methyl)amino}benzoyl)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
454.45 g/molcalc.
Exact mass
454.1713 Dacalc.
LogP (octanol/water)
0.27calc.
Topological polar surface area
210.5 Ųcalc.
Hydrogen bond donors
5calc.
Hydrogen bond acceptors
10calc.
Rotatable bonds
9calc.
Heavy atoms
33calc.
Rings
3calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.25calc.
Formal charge
0calc.
Stereocentres
1calc.
Lipinski rule of five
Passes (0 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(NCc2cnc3cncnc3n2)cc1

c1ccc(NCc2cnc3cncnc3n2)cc1

3 rings, 18 atoms.

3 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.

7-Methotrexate suppliers

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7-Methotrexate 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 7-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 7-Methotrexate is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about 7-Methotrexate, based on the data on this page

What is 7-Methotrexate?

7-Methotrexate is a chemical substance with the molecular formula C20H22N8O5 and a molar mass of 454.45 g/mol. Its CAS registry number is 52980-66-2. The IUPAC name is (2S)-2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid.

What is the CAS number of 7-Methotrexate?

The CAS registry number of 7-Methotrexate is 52980-66-2. Other or deprecated CAS numbers: 65118-42-5.

What is the molecular formula and weight of 7-Methotrexate?

The molecular formula of 7-Methotrexate is C20H22N8O5 and its molar mass is 454.45 g/mol.

What is 7-Methotrexate used for?

Known uses and roles of 7-Methotrexate include building blocks in research and laboratory and screening compounds in research and laboratory.

Is 7-Methotrexate hazardous?

No GHS hazard classification for 7-Methotrexate 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 7-Methotrexate?

7-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 7-Methotrexate?

Post a free request on CompoundList and suppliers of 7-Methotrexate will send you quotes. Your contact details stay private until you accept a quote.

What is the price of 7-Methotrexate?

Suppliers quote 7-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

Practical guides that help when you source, ship or handle 7-Methotrexate

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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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