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Impurities and reference standards

Methotrexate 1-methyl ester

Also known as Methotrexate alpha-methyl ester, Methotrexate specified impurity I, Methotrexate impurity i

CAS 66147-29-3Formula C21H24N8O5Molar mass 468.47 g/molEC 807-810-0
GHS signal word: Danger. Pictograms: Acute toxicity (severe), Harmful or irritant, Serious health hazard
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Methotrexate 1-methyl ester chemical structure, C21H24N8O5, CAS 66147-29-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
66147-29-3
Formula
C21H24N8O5
Molar mass
468.47 g/mol
EC number
807-810-0
HS code
293359
Category
Impurities and reference standards

What is Methotrexate 1-methyl ester?

Plain description, key identifiers and synonyms

Methotrexate 1-methyl ester is a chemical substance with the molecular formula C21H24N8O5 and a molar mass of 468.47 g/mol. Its CAS registry number is 66147-29-3. The IUPAC name is (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
CAS number
66147-29-3
EC number
807-810-0
Molecular formula
C21H24N8O5
UNII
5NL2U9S7K1
InChIKey
JYFDQHNTJJOKAS-AWEZNQCLSA-N
InChI
InChI=1S/C21H24N8O5/c1-29(10-12-9-24-18-16(25-12)17(22)27-21(23)28-18)13-5-3-11(4-6-13)19(32)26-14(20(33)34-2)7-8-15(30)31/h3-6,9,14H,7-8,10H2,1-2H3,(H,26,32)(H,30,31)(H4,22,23,24,27,28)/t14-/m0/s1
Canonical SMILES
COC(=O)C(CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
Isomeric SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)OC

Synonyms

  • Methotrexate alpha-methyl ester
  • Methotrexate specified impurity I
  • Methotrexate impurity i
  • L-Glutamic acid, N-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, 1-methyl ester
  • (4S)-4-((4-(((2,4-Diaminopteridin-6-yl)methyl)methylamino)benzoyl)amino)-5-methoxy-5-oxopentanoic acid
  • Methotrexate impurity i (ep impurity)
  • Methotrexate EP Impurity I
  • Methotrexate a-Methyl Ester (>90%)
  • (S)-4-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)-5-methoxy-5-oxopentanoic acid
  • Methotrexate a-Methyl Ester
  • (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
  • Methotrexate-1-monomethyl ester
  • Methotrexate EP Impurity I, <br>Methotrexate 1-methyl ester, <br>Methotrexate USP Related Compound I

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
468.47 g/molcalc.
Exact mass
468.187 Dacalc.
LogP (octanol/water)
0.36calc.
Topological polar surface area
199.5 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
11calc.
Rotatable bonds
9calc.
Heavy atoms
34calc.
Rings
3calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.29calc.
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

GHS signal word
Danger
GHS06: Acute toxicity (severe)
Acute toxicity (severe)
GHS07: Harmful or irritant
Harmful or irritant
GHS08: Serious health hazard
Serious health hazard

Hazard statements

  • H301Toxic if swallowed.
  • H315Causes skin irritation.
  • H319Causes serious eye irritation.
  • H335May cause respiratory irritation.
  • H341Suspected of causing genetic defects.
  • H360DMay damage the unborn child.
Precautionary statements (21)
  • P203Obtain, read and follow all safety instructions before use.
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • 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.
  • 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.
  • 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

Methotrexate 1-methyl ester suppliers

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Methotrexate 1-methyl ester price

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Uses and applications

What the substance is used for, by industry and function

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

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 Methotrexate 1-methyl ester 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 Methotrexate 1-methyl ester is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Methotrexate 1-methyl ester, based on the data on this page

What is Methotrexate 1-methyl ester?

Methotrexate 1-methyl ester is a chemical substance with the molecular formula C21H24N8O5 and a molar mass of 468.47 g/mol. Its CAS registry number is 66147-29-3. The IUPAC name is (4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid.

What is the CAS number of Methotrexate 1-methyl ester?

The CAS registry number of Methotrexate 1-methyl ester is 66147-29-3.

What is the molecular formula and weight of Methotrexate 1-methyl ester?

The molecular formula of Methotrexate 1-methyl ester is C21H24N8O5 and its molar mass is 468.47 g/mol.

Is Methotrexate 1-methyl ester hazardous?

Methotrexate 1-methyl ester carries the GHS signal word "Danger". Main hazards: toxic if swallowed, causes skin irritation, causes serious eye irritation. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Methotrexate 1-methyl ester?

Methotrexate 1-methyl ester 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 Methotrexate 1-methyl ester?

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What is the price of Methotrexate 1-methyl ester?

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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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