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Methotrexate alpha-aspartate

Also known as alpha-Aspartyl methotrexate, Methotrexate alpha aspartyl ester, L-Aspartic acid, N-(N-(4-(((2,4-diamino-6-pteridinyl)methy l)methylamino)benzoyl)-L-alpha-glutamyl)-

CAS 71074-48-1Formula C24H27N9O8Molar mass 569.54 g/mol
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Methotrexate alpha-aspartate chemical structure, C24H27N9O8, CAS 71074-48-1
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
71074-48-1
Formula
C24H27N9O8
Molar mass
569.54 g/mol
HS code
293359
Category
Peptides

What is Methotrexate alpha-aspartate?

Plain description, key identifiers and synonyms

Methotrexate alpha-aspartate is a chemical substance with the molecular formula C24H27N9O8 and a molar mass of 569.54 g/mol. Its CAS registry number is 71074-48-1. The IUPAC name is (2R)-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanedioic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2R)-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanedioic acid
CAS number
71074-48-1
Molecular formula
C24H27N9O8
InChIKey
FACPCDZDGSEZOG-LSDHHAIUSA-N
InChI
InChI=1S/C24H27N9O8/c1-33(10-12-9-27-20-18(28-12)19(25)31-24(26)32-20)13-4-2-11(3-5-13)21(38)29-14(6-7-16(34)35)22(39)30-15(23(40)41)8-17(36)37/h2-5,9,14-15H,6-8,10H2,1H3,(H,29,38)(H,30,39)(H,34,35)(H,36,37)(H,40,41)(H4,25,26,27,31,32)/t14-,15+/m0/s1
Canonical SMILES
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)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)N[C@H](CC(=O)O)C(=O)O

Synonyms

  • alpha-Aspartyl methotrexate
  • Methotrexate alpha aspartyl ester
  • L-Aspartic acid, N-(N-(4-(((2,4-diamino-6-pteridinyl)methy l)methylamino)benzoyl)-L-alpha-glutamyl)-

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
569.54 g/molcalc.
Exact mass
569.1983 Dacalc.
LogP (octanol/water)
-0.77calc.
Topological polar surface area
276.9 Ųcalc.
Hydrogen bond donors
7calc.
Hydrogen bond acceptors
12calc.
Rotatable bonds
13calc.
Heavy atoms
41calc.
Rings
3calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.29calc.
Formal charge
0calc.
Stereocentres
2calc.
Lipinski rule of five
Fails (3 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

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.

Methotrexate alpha-aspartate suppliers

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Methotrexate alpha-aspartate 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

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

Frequently asked questions

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

What is Methotrexate alpha-aspartate?

Methotrexate alpha-aspartate is a chemical substance with the molecular formula C24H27N9O8 and a molar mass of 569.54 g/mol. Its CAS registry number is 71074-48-1. The IUPAC name is (2R)-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanedioic acid.

What is the CAS number of Methotrexate alpha-aspartate?

The CAS registry number of Methotrexate alpha-aspartate is 71074-48-1.

What is the molecular formula and weight of Methotrexate alpha-aspartate?

The molecular formula of Methotrexate alpha-aspartate is C24H27N9O8 and its molar mass is 569.54 g/mol.

Is Methotrexate alpha-aspartate hazardous?

No GHS hazard classification for Methotrexate alpha-aspartate 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 Methotrexate alpha-aspartate?

Methotrexate alpha-aspartate 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 alpha-aspartate?

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

What is the price of Methotrexate alpha-aspartate?

Suppliers quote Methotrexate alpha-aspartate 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 alpha-aspartate

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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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