Mecillinam
[CAS# 79580-20-4]

Identification

• Name: Mecillinam
• Synonyms: (2S,5R,6R)-6-(Azepan-1-Ylmethyleneamino)-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (2S,5R,6R)-6-(1-Azepanylmethyleneamino)-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (2S,5R,6R)-6-(Azepan-1-Ylmethyleneamino)-7-Keto-3,3-Dimethyl-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid
• Molecular Formula: C₁₅H₂₃N₃O₃S
• Molecular Weight: 325.43
• CAS Registry Number: 79580-20-4
• SMILES: [C@@H]12N([C@H](C(C)(C)S1)C(O)=O)C(=O)[C@H]2N=CN3CCCCCC3
• InChI: 1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1
• InChIKey: BWWVAEOLVKTZFQ-NTZNESFSSA-N

Properties

• Density: 1.447g/cm³ (Cal.)
• Boiling point: 550.553°C at 760 mmHg (Cal.)
• Flash point: 286.764°C (Cal.)