Penicillin X
[CAS# 525-91-7]

Identification

• Name: Penicillin X
• Synonyms: (2S,5R,6R)-6-[[2-(4-Hydroxyphenyl)-1-Oxoethyl]Amino]-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (2S,5R,6R)-6-[[2-(4-Hydroxyphenyl)Acetyl]Amino]-7-Keto-3,3-Dimethyl-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (2S,5R,6R)-6-[2-(4-Hydroxyphenyl)Ethanoylamino]-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid
• Molecular Formula: C₁₆H₁₈N₂O₅S
• Molecular Weight: 350.39
• CAS Registry Number: 525-91-7
• SMILES: [C@@H]12N([C@H](C(C)(C)S1)C(O)=O)C(=O)[C@H]2NC(CC3=CC=C(C=C3)O)=O
• InChI: 1S/C16H18N2O5S/c1-16(2)12(15(22)23)18-13(21)11(14(18)24-16)17-10(20)7-8-3-5-9(19)6-4-8/h3-6,11-12,14,19H,7H2,1-2H3,(H,17,20)(H,22,23)/t11-,12+,14-/m1/s1
• InChIKey: AZCVBVRUYHKWHU-MBNYWOFBSA-N

Properties

• Density: 1.51g/cm³ (Cal.)
• Boiling point: 729.559°C at 760 mmHg (Cal.)
• Flash point: 395.023°C (Cal.)