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Screening compounds

Methotrexate monohydrate

Also known as (2S)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid hydrate, L-Glutamic acid, N-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, hydrate (1:1), (2S)-2-((4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)phenyl)formamido)pentanedioic acid hydrate

CAS 6745-93-3Formula C20H24N8O6Molar mass 472.46 g/molEC 625-397-3
GHS signal word: Danger. Pictograms: Acute toxicity (severe), Harmful or irritant, Serious health hazard 1 supplier listed
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Methotrexate monohydrate chemical structure, C20H24N8O6, CAS 6745-93-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
6745-93-3
Formula
C20H24N8O6
Molar mass
472.46 g/mol
EC number
625-397-3
HS code
293359
Category
Screening compounds

What is Methotrexate monohydrate?

Plain description, key identifiers and synonyms

Methotrexate hydrate is a member of folic acids.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid, hydrate
CAS number
6745-93-3 CAS number cross-checkedOther or deprecated CAS: 133073-73-1
EC number
625-397-3
Molecular formula
C20H24N8O6
UNII
84DMZ3IHO0
MDL number
MFCD00150847
InChIKey
FPJYMUQSRFJSEW-ZOWNYOTGSA-N
InChI
InChI=1S/C20H22N8O5.H2O/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)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)(H4,21,22,23,26,27);1H2/t13-;/m0./s1
Canonical SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1.O
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)O.O

Synonyms

  • (2S)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid hydrate
  • L-Glutamic acid, N-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, hydrate (1:1)
  • (2S)-2-((4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)phenyl)formamido)pentanedioic acid hydrate
  • Methotrexate hydrate(1:x)
  • Methotrexate xhydrate
  • Methotrexate (monohydrate)
  • (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid, hydrate
  • (4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzoyl)-L-glutamic acid hydrate
  • (S)-2-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioic acid hydrate
  • L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-
  • Methotrexate (hydrate)
  • Methotrexate hydrate, Vetec(TM) reagent grade, 98%
  • Methotrexate trihydrate
  • Antifolan hydrate
  • (4-(((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)benzoyl)-L-glutamic acid hydrate(1:x)
  • 4-Amino-10-methylfolic acid hydrate
  • Methylaminopterin hydrate
  • L(+)-Amethopterin hydrate
  • D-Amethopterin hydrate
  • L-Amethopterin hydrate, 98%
  • Methotrexate, meets USP testing specifications
  • Methotrexate hydrate, >=98% (HPLC), powder
  • Methotrexate, meets EP, USP testing specifications
  • Amethopterin hydrate, CL14377 hydrate, WR19039 hydrate
  • Methotrexate hydrate, >=99.0% (sum of enantiomers, HPLC)
Show all 29 synonyms
  • Methotrexate hydrate, powder, BioReagent, suitable for cell culture, >=98% (HPLC)
  • (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid, hydrate
  • (S)-2-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioicacidhydrate
  • N-(4-{[(2,4-Diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid--water (1/1)

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
472.46 g/molcalc.
Exact mass
472.1819 Dacalc.
LogP (octanol/water)
-0.56calc.
Topological polar surface area
242 Ųcalc.
Hydrogen bond donors
5calc.
Hydrogen bond acceptors
10calc.
Rotatable bonds
9calc.
Heavy atoms
34calc.
Rings
3calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.25calc.
Formal charge
0calc.
Stereocentres
1calc.
Components
2calc.
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(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.
  • H360May damage fertility or the unborn child.
Precautionary statements (16)
  • P203Obtain, read and follow all safety instructions before use.
  • 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.
  • 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.
  • 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.
  • 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.
  • 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 monohydrate suppliers

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

Frequently asked questions

Quick answers about Methotrexate monohydrate, based on the data on this page

What is Methotrexate monohydrate?

Methotrexate hydrate is a member of folic acids.

What is the CAS number of Methotrexate monohydrate?

The CAS registry number of Methotrexate monohydrate is 6745-93-3. Other or deprecated CAS numbers: 133073-73-1.

What is the molecular formula and weight of Methotrexate monohydrate?

The molecular formula of Methotrexate monohydrate is C20H24N8O6 and its molar mass is 472.46 g/mol.

What is Methotrexate monohydrate used for?

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

Is Methotrexate monohydrate hazardous?

Methotrexate monohydrate 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 monohydrate?

Methotrexate monohydrate 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 monohydrate?

CompoundList lists 1 supplier of Methotrexate monohydrate in United States. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Methotrexate monohydrate?

Suppliers quote Methotrexate monohydrate 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 Methotrexate monohydrate

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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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