Methotrexate Di-n-Butyl Ester
[CAS# 50602-77-2]

Identification

• Name: Methotrexate Di-n-Butyl Ester
• Synonyms: Dibutyl 2-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]Pentanedioate; 2-[[[4-[(2,4-Diamino-6-Pteridinyl)Methyl-Methylamino]Phenyl]-Oxomethyl]Amino]Pentanedioic Acid Dibutyl Ester; 2-[[4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]Glutaric Acid Dibutyl Ester
• Molecular Formula: C₂₈H₃₈N₈O₅
• Molecular Weight: 566.66
• CAS Registry Number: 50602-77-2
• SMILES: C1=NC3=C(N=C1CN(C2=CC=C(C(=O)NC(C(OCCCC)=O)CCC(OCCCC)=O)C=C2)C)C(=NC(=N3)N)N
• InChI: 1S/C28H38N8O5/c1-4-6-14-40-22(37)13-12-21(27(39)41-15-7-5-2)33-26(38)18-8-10-20(11-9-18)36(3)17-19-16-31-25-23(32-19)24(29)34-28(30)35-25/h8-11,16,21H,4-7,12-15,17H2,1-3H3,(H,33,38)(H4,29,30,31,34,35)
• InChIKey: SPTBIJLJJBZGDY-UHFFFAOYSA-N

Properties

• Density: 1.272g/cm³ (Cal.)