Isopropicillin
[CAS# 4780-24-9]

Identification

• Name: Isopropicillin
• Synonyms: (2S,5R,6R)-3,3-Dimethyl-6-[[2-Methyl-1-Oxo-2-(Phenoxy)Propyl]Amino]-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (2S,5R,6R)-7-Keto-3,3-Dimethyl-6-[[2-Methyl-2-(Phenoxy)Propanoyl]Amino]-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (1-Methyl-1-Phenoxy-Ethyl)Penicillin.
• Molecular Formula: C₁₈H₂₂N₂O₅S
• Molecular Weight: 378.44
• CAS Registry Number: 4780-24-9
• SMILES: [C@@H]12N([C@H](C(C)(C)S1)C(O)=O)C(=O)[C@H]2NC(C(OC3=CC=CC=C3)(C)C)=O
• InChI: 1S/C18H22N2O5S/c1-17(2,25-10-8-6-5-7-9-10)16(24)19-11-13(21)20-12(15(22)23)18(3,4)26-14(11)20/h5-9,11-12,14H,1-4H3,(H,19,24)(H,22,23)/t11-,12+,14-/m1/s1
• InChIKey: CHEBXWARWMFQKF-MBNYWOFBSA-N

Properties

• Density: 1.381g/cm³ (Cal.)
• Boiling point: 668.733°C at 760 mmHg (Cal.)
• Flash point: 358.237°C (Cal.)