(6R,7R)-7-[(2-Amino-2-Phenylacetyl)Amino]-8-Oxo-3-(2H-Triazol-4-Ylmethylsulfanylmethyl)-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
[CAS# 148234-35-9]

Identification

• Name: (6R,7R)-7-[(2-Amino-2-Phenylacetyl)Amino]-8-Oxo-3-(2H-Triazol-4-Ylmethylsulfanylmethyl)-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
• Synonyms: (6R,7R)-7-[(2-Amino-2-Phenyl-Acetyl)Amino]-8-Oxo-3-(2H-Triazol-4-Ylmethylsulfanylmethyl)-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid; (6R,7R)-7-[(2-Amino-1-Oxo-2-Phenylethyl)Amino]-8-Oxo-3-[(2H-Triazol-4-Ylmethylthio)Methyl]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid; (6R,7R)-7-[(2-Amino-2-Phenyl-Acetyl)Amino]-8-Keto-3-[(2H-Triazol-4-Ylmethylthio)Methyl]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
• Molecular Formula: C₁₉H₂₀N₆O₄S₂
• Molecular Weight: 460.52
• CAS Registry Number: 148234-35-9
• SMILES: [C@H]12SCC(=C(N1C(=O)[C@H]2NC(=O)C(N)C3=CC=CC=C3)C(O)=O)CSCC4=N[NH]N=C4
• InChI: 1S/C19H20N6O4S2/c20-13(10-4-2-1-3-5-10)16(26)22-14-17(27)25-15(19(28)29)11(8-31-18(14)25)7-30-9-12-6-21-24-23-12/h1-6,13-14,18H,7-9,20H2,(H,22,26)(H,28,29)(H,21,23,24)/t13?,14-,18-/m1/s1
• InChIKey: YIRHZUDRWFEYJJ-JDPNFYKBSA-N

Properties

• Density: 1.612g/cm³ (Cal.)
• Boiling point: 883.517°C at 760 mmHg (Cal.)
• Flash point: 488.134°C (Cal.)