4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pymol[2,3-d]pyrimodin-5-yl)ethyl]benzoic acid methyl ester

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For Research Use Only.

Category

Impurities

Cat.No.

NP3199

CAS

155405-80-4

Product Name

4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pymol[2,3-d]pyrimodin-5-yl)ethyl]benzoic acid methyl ester

Structure

Product Details

Description

4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid methyl ester is one of pemetrexed intermediates. Pemetrexed binds to and inhibits the enzyme thymidylate synthase (TS) which catalyses the methylation of 2'-deoxyuridine-5'-monophosphate (dUMP) to 2'-deoxythymidine-5'-monophosphate (dTMP), an essential precursor in DNA synthesis.

Synonyms

4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid Methyl Ester; 2-Amino-4,7-dihydro-5-[2-[4-(methoxycarbonyl)phenyl]ethyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine; Pemetrexed Impurity 9

IUPAC Name

methyl 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate

Molecular Weight

312.32

Molecular Formula

C16H16N4O3

Canonical SMILES

COC(=O)C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)NC(=N3)N

InChI

InChI=1S/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)

InChIKey

GDEKSBCRJKAARB-UHFFFAOYSA-N

Boiling Point

562.3°C at 760 mmHg

Melting Point

>220°C

Purity

≥95%

Density

1.440 g/cm3 (Predicted)

Solubility

Soluble in DMSO (Slightly), Methanol (Very Slightly, Heated)

Appearance

Off-white to Pale Pink Solid

Storage

Store at RT under inert atmosphere

Form

Powder

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