[6R-[6alpha,7beta(R*)]]-3-(Acetoxymethyl)-7-[Amino(4-Hydroxyphenyl)Acetamido]-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
[CAS# 28894-60-2]

Identification

• Name: [6R-[6alpha,7beta(R*)]]-3-(Acetoxymethyl)-7-[Amino(4-Hydroxyphenyl)Acetamido]-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
• Synonyms: (6R,7R)-3-(Acetoxymethyl)-7-[[(2R)-2-Amino-2-(4-Hydroxyphenyl)Acetyl]Amino]-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid; (6R,7R)-3-(Acetoxymethyl)-7-[[(2R)-2-Amino-2-(4-Hydroxyphenyl)-1-Oxoethyl]Amino]-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid; (6R,7R)-3-(Acetoxymethyl)-7-[[(2R)-2-Amino-2-(4-Hydroxyphenyl)Acetyl]Amino]-8-Keto-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
• Molecular Formula: C₁₈H₁₉N₃O₇S
• Molecular Weight: 421.42
• CAS Registry Number: 28894-60-2
• EINECS: 249-292-3
• SMILES: [C@H]12SCC(=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C3=CC=C(O)C=C3)C(=O)O)COC(=O)C
• InChI: 1S/C18H19N3O7S/c1-8(22)28-6-10-7-29-17-13(16(25)21(17)14(10)18(26)27)20-15(24)12(19)9-2-4-11(23)5-3-9/h2-5,12-13,17,23H,6-7,19H2,1H3,(H,20,24)(H,26,27)/t12-,13-,17-/m1/s1
• InChIKey: FALSWZNHFGSOHY-PBFPGSCMSA-N

Properties

• Density: 1.6g/cm³ (Cal.)
• Boiling point: 818.363°C at 760 mmHg (Cal.)
• Flash point: 448.73°C (Cal.)