7-(4-Carboxybutanamido)Cephalosporin Mustard
[CAS# 142478-50-0]

Identification

• Name: 7-(4-Carboxybutanamido)Cephalosporin Mustard
• Synonyms: (6R,7R)-3-[[4-[Bis(2-Chloroethyl)Amino]Phenyl]Carbamoyloxymethyl]-7-[(5-Hydroxy-5-Oxo-Pentanoyl)Amino]-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid; (6R,7R)-3-[[[[4-[Bis(2-Chloroethyl)Amino]Phenyl]Amino]-Oxomethoxy]Methyl]-7-[(5-Hydroxy-1,5-Dioxopentyl)Amino]-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid; (6R,7R)-3-[[4-[Bis(2-Chloroethyl)Amino]Phenyl]Carbamoyloxymethyl]-7-[(5-Hydroxy-5-Keto-Pentanoyl)Amino]-8-Keto-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
• Molecular Formula: C₂₄H₂₈Cl₂N₄O₈S
• Molecular Weight: 603.47
• CAS Registry Number: 142478-50-0
• SMILES: [C@H]12SCC(=C(N1C(=O)[C@H]2NC(=O)CCCC(=O)O)C(=O)O)COC(=O)NC3=CC=C(N(CCCl)CCCl)C=C3
• InChI: 1S/C24H28Cl2N4O8S/c25-8-10-29(11-9-26)16-6-4-15(5-7-16)27-24(37)38-12-14-13-39-22-19(21(34)30(22)20(14)23(35)36)28-17(31)2-1-3-18(32)33/h4-7,19,22H,1-3,8-13H2,(H,27,37)(H,28,31)(H,32,33)(H,35,36)/t19-,22-/m1/s1
• InChIKey: ZOYULASXKQQRQK-DENIHFKCSA-N

Properties

• Density: 1.552g/cm³ (Cal.)
• Boiling point: 904.523°C at 760 mmHg (Cal.)
• Flash point: 500.837°C (Cal.)