Hetacillin
[CAS# 3511-16-8]

Identification

• Name: Hetacillin
• Synonyms: (2S,5R,6R)-6-[(4R)-2,2-Dimethyl-5-Oxo-4-Phenyl-Imidazolidin-1-Yl]-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (2S,5R,6R)-6-[(4R)-2,2-Dimethyl-5-Oxo-4-Phenyl-1-Imidazolidinyl]-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid; (2S,5R,6R)-7-Keto-6-[(4R)-5-Keto-2,2-Dimethyl-4-Phenyl-Imidazolidin-1-Yl]-3,3-Dimethyl-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid
• Molecular Formula: C₁₉H₂₃N₃O₄S
• Molecular Weight: 389.47
• CAS Registry Number: 3511-16-8
• EINECS: 222-512-5
• SMILES: [C@@H]2([C@@H]1N([C@@H](C(O)=O)C(S1)(C)C)C2=O)N4C([C@@H](C3=CC=CC=C3)NC4(C)C)=O
• InChI: 1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/t11-,12-,13+,16-/m1/s1
• InChIKey: DXVUYOAEDJXBPY-NFFDBFGFSA-N

Properties

• Density: 1.4±0.1g/cm³ (Cal.)
• Boiling point: 648.4±55.0°C at 760 mmHg (Cal.)
• Flash point: 345.9±31.5°C (Cal.)