Bofumustine
[CAS# 55102-44-8]

Identification

• Name: Bofumustine
• Synonyms: [4-[(2-Chloroethyl-Nitroso-Carbamoyl)Amino]-2,2-Dimethyl-3A,4,6,6A-Tetrahydrofuro[3,4-D][1,3]Dioxol-6-Yl]Methyl 4-Nitrobenzoate; 4-Nitrobenzoic Acid [4-[[(2-Chloroethyl-Nitrosoamino)-Oxomethyl]Amino]-2,2-Dimethyl-3A,4,6,6A-Tetrahydrofuro[3,4-D][1,3]Dioxol-6-Yl]Methyl Ester; 4-Nitrobenzoic Acid [4-[(2-Chloroethyl-Nitroso-Carbamoyl)Amino]-2,2-Dimethyl-3A,4,6,6A-Tetrahydrofuro[3,4-D][1,3]Dioxol-6-Yl]Methyl Ester
• Molecular Formula: C₁₈H₂₁ClN₄O₉
• Molecular Weight: 472.84
• CAS Registry Number: 55102-44-8
• SMILES: C1=CC(=CC=C1C(OCC2C3C(C(O2)NC(N(CCCl)N=O)=O)OC(C)(C)O3)=O)[N+](=O)[O-]
• InChI: 1S/C18H21ClN4O9/c1-18(2)31-13-12(9-29-16(24)10-3-5-11(6-4-10)23(27)28)30-15(14(13)32-18)20-17(25)22(21-26)8-7-19/h3-6,12-15H,7-9H2,1-2H3,(H,20,25)
• InChIKey: YASNUXZKZNVXIS-UHFFFAOYSA-N

Properties

• Density: 1.614g/cm³ (Cal.)