(6R-trans)-3-(Acetoxymethyl)-7-[(4-Chloro-1,3-Dioxobutyl)Amino]-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
[CAS# 58684-54-1]

Identification

• Name: (6R-trans)-3-(Acetoxymethyl)-7-[(4-Chloro-1,3-Dioxobutyl)Amino]-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
• Synonyms: 3-(Acetoxymethyl)-7-[(4-Chloro-3-Oxo-Butanoyl)Amino]-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid; 3-(Acetoxymethyl)-7-[(4-Chloro-1,3-Dioxobutyl)Amino]-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid; 3-(Acetoxymethyl)-7-[(4-Chloro-3-Keto-Butanoyl)Amino]-8-Keto-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
• Molecular Formula: C₁₄H₁₅ClN₂O₇S
• Molecular Weight: 390.79
• CAS Registry Number: 58684-54-1
• EINECS: 261-390-8
• SMILES: C(OC(=O)C)C1=C(N2C(SC1)C(NC(=O)CC(=O)CCl)C2=O)C(=O)O
• InChI: 1S/C14H15ClN2O7S/c1-6(18)24-4-7-5-25-13-10(16-9(20)2-8(19)3-15)12(21)17(13)11(7)14(22)23/h10,13H,2-5H2,1H3,(H,16,20)(H,22,23)
• InChIKey: IKRWLWZYTNQCOD-UHFFFAOYSA-N

Properties

• Density: 1.601g/cm³ (Cal.)
• Boiling point: 746.506°C at 760 mmHg (Cal.)
• Flash point: 405.272°C (Cal.)