(6R,7R)-3-(Hydroxymethyl)-8-Oxo-7-[(2-Pyridin-4-Ylsulfanylacetyl)Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
[CAS# 38115-21-8]

Identification

• Name: (6R,7R)-3-(Hydroxymethyl)-8-Oxo-7-[(2-Pyridin-4-Ylsulfanylacetyl)Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
• Synonyms: (6R,7R)-3-(Hydroxymethyl)-8-Oxo-7-[[2-(4-Pyridylsulfanyl)Acetyl]Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid; (6R,7R)-3-(Hydroxymethyl)-8-Oxo-7-[[1-Oxo-2-(4-Pyridylthio)Ethyl]Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid; (6R,7R)-8-Keto-3-Methylol-7-[[2-(4-Pyridylthio)Acetyl]Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
• Molecular Formula: C₁₅H₁₅N₃O₅S₂
• Molecular Weight: 381.42
• CAS Registry Number: 38115-21-8
• SMILES: [C@H]12SCC(=C(N1C(=O)[C@H]2NC(=O)CSC3=CC=NC=C3)C(=O)O)CO
• InChI: 1S/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,11,14,19H,5-7H2,(H,17,20)(H,22,23)/t11-,14-/m1/s1
• InChIKey: IOFHZPVEQXTSQW-BXUZGUMPSA-N

Properties

• Density: 1.65g/cm³ (Cal.)
• Boiling point: 826.403°C at 760 mmHg (Cal.)
• Flash point: 453.592°C (Cal.)