| Identification | |
| Name: | L-Glutamic acid,N-[4-[1-[(2,4-diamino-6-pteridinyl)methyl]propyl]benzoyl]- |
| Synonyms: | 10-EDAM WS;10-Edam; 10-Ethyl-10-deazaaminopterin; CGP 30694; Edatrexate; NSC 626715 |
| CAS: | 80576-83-6 |
| Molecular Formula: | C22H25 N7 O5 |
| Molecular Weight: | 467.48 |
| 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 |
| Molecular Structure: |  |
| Properties | |
| Density: | 1.441 g/cm3 |
| Refractive index: | 1.686 |
| 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 C22H25N7O5 and 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. |
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