6a-[(1-Oxohexyl)Amino]Penicillanic Acid
[CAS# 4493-18-9]

Identification

• Name: 6a-[(1-Oxohexyl)Amino]Penicillanic Acid
• Synonyms: (2S,5R,6R)-3,3-Dimethyl-7-Oxo-6-(1-Oxohexylamino)-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (2S,5R,6R)-6-(Caproylamino)-7-Keto-3,3-Dimethyl-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; 3,3-Dimethyl-6-Hexanamido-7-Oxo-4-Thia-1-Azabicyclo(3.2.0)Heptane-2-Carboxylic Acid
• Molecular Formula: C₁₄H₂₂N₂O₄S
• Molecular Weight: 314.40
• CAS Registry Number: 4493-18-9
• SMILES: [C@H]12N(C([C@H]1NC(=O)CCCCC)=O)[C@H](C(C)(C)S2)C(=O)O
• InChI: 1S/C14H22N2O4S/c1-4-5-6-7-8(17)15-9-11(18)16-10(13(19)20)14(2,3)21-12(9)16/h9-10,12H,4-7H2,1-3H3,(H,15,17)(H,19,20)/t9-,10+,12-/m1/s1
• InChIKey: ACAZKHULUUVWCY-JFGNBEQYSA-N

Properties

• Density: 1.305g/cm³ (Cal.)
• Boiling point: 593.114°C at 760 mmHg (Cal.)
• Flash point: 312.504°C (Cal.)