CAS No.80576-83-6,Edatrexate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	80576-83-6
Name:	Edatrexate
Article Data:	3

Formula:	₂₂H₂₅N₇O₅
Molecular Weight:	467.484
Synonyms:	10-EDAM WS;10-Edam;10-Ethyl-10-deazaaminopterin;CGP 30694;Edatrexate;NSC 626715;N-(p-(1-((2,4-Diamino-6-pteridinyl)methyl)propyl)benzoyl)-L-;
Density:	1.441 g/cm³
PSA:	207.30000
LogP:	2.92160

Total:38 Page 1 of 1 1

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Specification

The IUPAC name of Edatrexate is 2-[[4-[1-(2,4-Diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid. With the CAS registry number 80576-83-6, it is also named as N-(p-(1-((2,4-Diamino-6-pteridinyl)methyl)propyl)benzoyl)-L-glutamic acid. The product's classification codes are Antineoplastic; Antineoplastic agents; Enzyme Inhibitors; Folic acid antagonists. In addition, its molecular formula is C₂₂H₂₅N₇O₅and molecular weight is 467.48.

The other characteristics of Edatrexate can be summarized as: (1)ACD/LogP: 0.81; (2)# of Rule of 5 Violations: 2; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)XLogP3: -0.4; (8)H-Bond Donor: 5; (9)H-Bond Acceptor: 11; (10)Rotatable Bond Count: 10; (11)Tautomer Count: 393; (12)Exact Mass: 467.191717; (13)MonoIsotopic Mass: 467.191717; (14)Topological Polar Surface Area: 207; (15)Heavy Atom Count: 34; (16)Complexity 718; (17)Freely Rotating Bonds: 10; (18)Index of Refraction: 1.686; (19)Molar Refractivity: 123.48 cm³; (20)Molar Volume: 324.2 cm³; (21)Polarizability: 48.95×10^-24cm³; (22)Surface Tension: 83.2 dyne/cm; (23)Density: 1.441 g/cm³.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(O)[C@@H](NC(=O)c1ccc(cc1)C(CC)Cc2nc3c(nc2)nc(nc3N)N)CCC(=O)O
(2)InChI:InChI=1/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1