155405-80-4

Basic information

• Product Name: 4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid methyl ester
• Synonyms: 155405-80-4;Methyl 4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate;Methyl 4-(2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl);4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid Methyl Ester;methyl 4-(2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzoate;Benzoic acid,4-[2-(2-aMino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyriMidin-5-yl)ethyl]-,Methyl ester;4-[2-(2-AMino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyriMidin-5-yl)ethyl]benzoic Acid Methyl Ester;X6
• CAS NO: 155405-80-4
• Molecular Formula: C₁₆H₁₆N₄O₃
• Molecular Weight: 312.32324
• EINECS: 1806241-263-5
• Product Categories: Aromatics;Heterocycles;Intermediates & Fine Chemicals;Pharmaceuticals
• Mol File: 155405-80-4.mol
• Article Data: 1

Chemical Properties

• Melting Point: >220 °C
• Boiling Point: 562.3 °C at 760 mmHg
• Flash Point: 293.9 °C
• Appearance: /
• Density: 1.44
• Vapor Pressure: 1.14E-12mmHg at 25°C
• Refractive Index: 1.691
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Solubility: DMSO (Slightly), Methanol (Very Slightly, Heated)
• PKA: 11.21±0.20(Predicted)
• CAS DataBase Reference: 4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid methyl ester(CAS DataBase Reference)
• NIST Chemistry Reference: 4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid methyl ester(155405-80-4)
• EPA Substance Registry System: 4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid methyl ester(155405-80-4)

Safety Data

• Hazardous Substances Data: 155405-80-4(Hazardous Substances Data)

Usage

Description

4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid methyl ester is an organic compound with a complex chemical structure. It is characterized as an off-white to pale pink solid, which indicates its potential for use in various applications due to its chemical properties.

Uses

Used in Pharmaceutical Industry:
4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid methyl ester is used as an intermediate in the preparation of Pemetrexed Disodium (P219500) and its derivatives. These compounds are known for their anticancer properties, making this ester a crucial component in the development of life-saving medications.
As an intermediate in the synthesis of Pemetrexed Disodium, this compound plays a significant role in the pharmaceutical industry. Pemetrexed Disodium is a chemotherapy drug used to treat various types of cancer, including mesothelioma, non-small cell lung cancer, and pancreatic cancer. The ester's involvement in the production of such an essential drug highlights its importance in the fight against cancer.

InChI:InChI=1/C16H16N4O3/c1-23-15(22)10-5-2-9(3-6-10)4-7-11-8-18-13-12(11)14(21)20-16(17)19-13/h2-3,5-6,8H,4,7H2,1H3,(H4,17,18,19,20,21)

Upstream product

• 1571-08-0 methyl 4-formylbenzoate 
• 56-06-4 2,6-diaminopyrimidin-4-ol 
• 157848-19-6 4-{3-[(methylsulfonyl)oxy]-4-oxobutyl}benzoic acid methyl ester 
• 157848-18-5 4-{3-[(methylsulfonyl)oxy]-4,4-dimethoxybutyl}benzoic acid methyl ester 
• 157848-17-4 4-(3-hydroxy-4,4-dimethoxybutyl)benzoic acid methyl ester 

Downstream Products

• 1007376-45-5 C₁₅H₁₃N₄O₃^(1-)*Na⁽¹⁺⁾ 
• 137281-39-1 C₁₅H₁₄N₄O₃ 
• 155405-81-5 C₂₂H₂₅N₅O₆ 
• 1006872-74-7 N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid monosodium salt 

Relevant articles and documents

A NEW CRYSTALLINE FORM OF PEMETREXED DISODIUM

The present invention relates to a new polymorphic or crystalline form of Pemetrexed Disodium, processes for its preparation and its use, in particular for the preparation of medicaments.