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Screening compounds

Raltitrexed

Also known as (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid, ICI D1694, N-(5-(((3,4-Dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl)methylamino)-2-thenoyl)-L-glutamic acid

CAS 112887-68-0Formula C21H22N4O6SMolar mass 458.50 g/molEC 652-997-2
GHS signal word: Warning. Pictograms: Serious health hazard 43 suppliers listed
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Raltitrexed chemical structure, C21H22N4O6S, CAS 112887-68-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
112887-68-0
Formula
C21H22N4O6S
Molar mass
458.50 g/mol
EC number
652-997-2
HS code
293499
Category
Screening compounds

What is Raltitrexed?

Plain description, key identifiers and synonyms

ICI D1694 is a N-acyl-amino acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
CAS number
112887-68-0 CAS number cross-checked
EC numbers
652-997-2, 935-981-2
Molecular formula
C21H22N4O6S
UNII
FCB9EGG971
MDL number
MFCD00864168
InChIKey
IVTVGDXNLFLDRM-HNNXBMFYSA-N
InChI
InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
Canonical SMILES
Cc1nc2ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
Isomeric SMILES
CC1=NC2=C(C=C(C=C2)CN(C)C3=CC=C(S3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N1

Synonyms

  • (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
  • ICI D1694
  • N-(5-(((3,4-Dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl)methylamino)-2-thenoyl)-L-glutamic acid
  • N-(5-(N-(3,4-Dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)-N-methylamino)-2-thenoyl)-L-glutamic acid
  • L-Glutamic acid, N-((5-(((1,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl)methylamino)-2-thienyl)carbonyl)-
  • N-(5-[N-(3,4-dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)-N-methylamino]-2-thenoyl)-L-glutamic acid
  • raltitrexedum
  • (2S)-2-((5-(methyl-((2-methyl-4-oxo-1H-quinazolin-6-yl)methyl)amino)thiophene-2-carbonyl)amino)pentanedioic acid
  • (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
  • (S)-2-[(1-{5-[Methyl-(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-amino]-thiophen-2-yl}-methanoyl)-amino]-pentanedioic acid
  • (S)-2-(5-(methyl((2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl)amino)thiophene-2-carboxamido)pentanedioic acid
  • (2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}thiophen-2-yl)formamido]pentanedioic acid
  • (5-(Methyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)thiophene-2-carbonyl)-L-glutamic acid
  • (S)-2-(5-(methyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)thiophene-2-carboxamido)pentanedioic acid
  • L-Glutamic acid, N-[[5-[[(3,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl]methylamino]-2-thienyl]carbonyl]-
  • N-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}thiophen-2-yl)carbonyl]-L-glutamic acid
  • N-[[5-[[(1,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl]methylamino]-2-thienyl]carbonyl]-L-glutamic acid
  • ZD 1694
  • Raltitrexed (JAN/USAN/INN)
  • 1hvy
  • 2kce
  • 2tsr
  • (S)-2-(5-(Methyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)-methyl)amino)thiophene-2-carboxamido)pentanedioic acid
  • ZD1694, Raltitrexed
  • (S)-2-(5-(Methyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)-m
Show all 26 synonyms
  • N-(5-{Methyl[(2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl]amino}thiophene-2-carbonyl)-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
458.50 g/molcalc.
Exact mass
458.126 Dacalc.
LogP (octanol/water)
1.98calc.
Topological polar surface area
152.7 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
7calc.
Rotatable bonds
9calc.
Heavy atoms
32calc.
Rings
3calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.29calc.
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, O=c1[nH]cnc2ccc(CNc3cccs3)cc12

O=c1[nH]cnc2ccc(CNc3cccs3)cc12

3 rings, 18 atoms.

8 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS08: Serious health hazard
Serious health hazard

Hazard statements

  • H341Suspected of causing genetic defects.
  • H361Suspected of damaging fertility or the unborn child.
Precautionary statements (5)
  • P203Obtain, read and follow all safety instructions before use.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P318If exposed or concerned, get medical advice.
  • 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

Raltitrexed suppliers

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Where suppliers are based

43 suppliers in 10 countries

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Raltitrexed 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

Pharmacological actions

  • Antimetabolites, Antineoplastic
  • Folic Acid Antagonists

Roles

  • antineoplastic agent
  • pharmaceutical

Pharmacology

Raltitrexed is a quinazoline folate analogue with antineoplastic activity. After transport into cells via the reduced folate carrier, raltitrexed undergoes intracellular polyglutamation and blocks the folate-binding site of thymidylate synthase, thereby inhibiting tetrahydrofolate activity and DNA replication and repair and resulting in cytotoxicity. (NCI04)

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 Raltitrexed is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Raltitrexed is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Raltitrexed?

ICI D1694 is a N-acyl-amino acid.

What is the CAS number of Raltitrexed?

The CAS registry number of Raltitrexed is 112887-68-0.

What is the molecular formula and weight of Raltitrexed?

The molecular formula of Raltitrexed is C21H22N4O6S and its molar mass is 458.50 g/mol.

What is Raltitrexed used for?

Known uses and roles of Raltitrexed include building blocks in research and laboratory, screening compounds in research and laboratory, antineoplastic agent, pharmaceutical, antimetabolites, antineoplastic and 1 more.

Is Raltitrexed hazardous?

Raltitrexed carries the GHS signal word "Warning". Main hazards: suspected of causing genetic defects, suspected of damaging fertility or the unborn child. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Raltitrexed?

Raltitrexed is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Raltitrexed?

CompoundList lists 43 suppliers of Raltitrexed in China, United States, Canada, Germany and 6 more. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Raltitrexed?

Suppliers quote Raltitrexed 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 Raltitrexed

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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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