Dichloromethotrexate
[CAS# 528-74-5]

Identification

• Name: Dichloromethotrexate
• Synonyms: 2-[[3,5-Dichloro-4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]Pentanedioic Acid; 2-[[[3,5-Dichloro-4-[(2,4-Diamino-6-Pteridinyl)Methyl-Methylamino]Phenyl]-Oxomethyl]Amino]Pentanedioic Acid; 2-[[3,5-Dichloro-4-[(2,4-Diaminopteridin-6-Yl)Methyl-Methyl-Amino]Benzoyl]Amino]Glutaric Acid
• Molecular Formula: C₂₀H₂₀Cl₂N₈O₅
• Molecular Weight: 523.33
• CAS Registry Number: 528-74-5
• SMILES: C1=NC3=C(N=C1CN(C2=C(C=C(C(NC(CCC(O)=O)C(O)=O)=O)C=C2Cl)Cl)C)C(=NC(=N3)N)N
• InChI: 1S/C20H20Cl2N8O5/c1-30(7-9-6-25-17-14(26-9)16(23)28-20(24)29-17)15-10(21)4-8(5-11(15)22)18(33)27-12(19(34)35)2-3-13(31)32/h4-6,12H,2-3,7H2,1H3,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
• InChIKey: MCEHFIXEKNKSRW-UHFFFAOYSA-N

Properties

• Density: 1.637g/cm³ (Cal.)