Ambamustine
[CAS# 83996-50-3]

Identification

• Name: Ambamustine
• Synonyms: Ethyl (2S,5S)-5-[[(2S)-2-Amino-3-(4-Fluorophenyl)Propanoyl]Amino]-6-[3-[Bis(2-Chloroethyl)Amino]Phenyl]-2-(2-Methylsulfanylethyl)-4-Oxo-Hexanoate Hydrochloride; (2S,5S)-5-[[(2S)-2-Amino-3-(4-Fluorophenyl)-1-Oxopropyl]Amino]-6-[3-[Bis(2-Chloroethyl)Amino]Phenyl]-2-[2-(Methylthio)Ethyl]-4-Oxohexanoic Acid Ethyl Ester Hydrochloride; (2S,5S)-5-[[(2S)-2-Amino-3-(4-Fluorophenyl)Propanoyl]Amino]-6-[3-[Bis(2-Chloroethyl)Amino]Phenyl]-4-Keto-2-[2-(Methylthio)Ethyl]Hexanoic Acid Ethyl Ester Hydrochloride
• Molecular Formula: C₃₀H₄₁Cl₃FN₃O₄S
• Molecular Weight: 665.09
• CAS Registry Number: 83996-50-3
• SMILES: [C@H](NC(=O)[C@@H](N)CC1=CC=C(F)C=C1)(CC2=CC(=CC=C2)N(CCCl)CCCl)C(=O)C[C@@H](CCSC)C(OCC)=O.[H+].[Cl-]
• InChI: 1S/C30H40Cl2FN3O4S.ClH/c1-3-40-30(39)23(11-16-41-2)20-28(37)27(35-29(38)26(34)18-21-7-9-24(33)10-8-21)19-22-5-4-6-25(17-22)36(14-12-31)15-13-32;/h4-10,17,23,26-27H,3,11-16,18-20,34H2,1-2H3,(H,35,38);1H/t23-,26+,27+;/m1./s1
• InChIKey: GLFJQXMGTAJTGY-AVBZIYQWSA-N

Properties

• Boiling point: 792.7°C at 760 mmHg (Cal.)
• Flash point: 433.2°C (Cal.)