Quinacillin
[CAS# 1596-63-0]

Identification

• Name: Quinacillin
• Synonyms: 3-[[[(2S,5R,6R)-2-Carboxy-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptan-6-Yl]Amino]-Oxomethyl]-2-Quinoxalinecarboxylic Acid; 3-[[(2S,5R,6R)-2-Carboxy-7-Keto-3,3-Dimethyl-4-Thia-1-Azabicyclo[3.2.0]Heptan-6-Yl]Carbamoyl]Quinoxaline-2-Carboxylic Acid; (2S,5R,6R)-6-(3-Carboxy-2-Chinoxalinylcarboxamido)-3,3-Dimethyl-7-Oxo-4-Thia-Azabicyclo(3.2.0)Heptan-2-Carbonsaeure
• Molecular Formula: C₁₈H₁₆N₄O₆S
• Molecular Weight: 416.41
• CAS Registry Number: 1596-63-0
• EINECS: 216-481-7
• SMILES: [C@H]14N(C(=O)[C@H]1NC(C3=C(N=C2C=CC=CC2=N3)C(O)=O)=O)[C@@H](C(O)=O)C(S4)(C)C
• InChI: 1S/C18H16N4O6S/c1-18(2)12(17(27)28)22-14(24)11(15(22)29-18)21-13(23)9-10(16(25)26)20-8-6-4-3-5-7(8)19-9/h3-6,11-12,15H,1-2H3,(H,21,23)(H,25,26)(H,27,28)/t11-,12+,15-/m1/s1
• InChIKey: GPMSLJIYNWBYEL-TYNCELHUSA-N

Properties

• Density: 1.7±0.1g/cm³ (Cal.)
• Boiling point: 781.4±60.0°C at 760 mmHg (Cal.)
• Flash point: 426.4±32.9°C (Cal.)