CAS No.137281-23-3,N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid disodium salt Suppliers

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Basic Information

Molecular Structure:
CAS No.:	137281-23-3
Name:	N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid disodium salt
Article Data:	5

Formula:	C₂₀H₂₁N₅O₆
Molecular Weight:	427.417
Synonyms:	1juj;LYA;(2S)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid;Pemetrexed acid;Alimta;
EINECS:	680-625-9
Density:	1.59 g/cm³
Appearance:	similar to white powder
PSA:	191.26000
LogP:	1.63850

Raw Materials

165049-28-5

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Specification

The Pemetrexed, with the CAS registry number 137281-23-3,is also known as N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid disodium salt. It belongs to the product categories of Organic matters. This chemical's molecular formula is C₂₀H₁₉N₅Na₂O₆ and molecular weight is 471.38. What's more,Its systematic name is L-Glutamic acid,N-(4-(2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-.It is Poison by ingestion, subcutaneous, intraperitoneal, and intravenous routes. When heated to decomposition it emits very toxic fumes of HCl and NOx.

Physical properties about Pemetrexed are:
(1)ACD/LogP: -0.704; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -3.52; (4)ACD/LogD (pH 7.4): -5.39; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 11; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 9; (12)Index of Refraction: 1.724; (13)Molar Refractivity: 106.316 cm3; (14)Molar Volume: 268.07 cm³; (15)Surface Tension: 72.5599975585938 dyne/cm; (16)Density: 1.594 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C(O)[C@@H](NC(=O)c1ccc(cc1)CCc2cnc3N\C(=N/C(=O)c23)N)CCC(=O)O;
(2)Std. InChI:InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1;
(3)Std. InChIKey:WBXPDJSOTKVWSJ-ZDUSSCGKSA-N.