(6R,7S)-7-[[(2R)-2-Amino-2-Phenylacetyl]Amino]-3-Chloro-8-Oxo-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylicacid Hydrate (1:1)
[CAS# 121961-22-6]

Identification

• Classification: API >> Antibiotics >> Cephalosporin
• Name: (6R,7S)-7-[[(2R)-2-Amino-2-Phenylacetyl]Amino]-3-Chloro-8-Oxo-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylicacid Hydrate (1:1)
• Synonyms: 7-[[(2R)-2-Amino-2-Phenyl-Acetyl]Amino]-3-Chloro-8-Oxo-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid Hydrate; 7-[[(2R)-2-Amino-1-Oxo-2-Phenylethyl]Amino]-3-Chloro-8-Oxo-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid Hydrate; 7-[[(2R)-2-Amino-2-Phenyl-Acetyl]Amino]-3-Chloro-8-Keto-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid Hydrate
• Molecular Formula: C₁₆H₁₈ClN₃O₅
• Molecular Weight: 367.79
• CAS Registry Number: 121961-22-6
• SMILES: [C@H](N)(C(=O)NC1C2N(C1=O)C(=C(Cl)CC2)C(O)=O)C3=CC=CC=C3.O
• InChI: 1S/C16H16ClN3O4.H2O/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);1H2/t10?,11-,12?;/m1./s1
• InChIKey: GPYKKBAAPVOCIW-HZKXUOCSSA-N

Properties

• Boiling point: 662.2°C at 760 mmHg (Cal.)
• Flash point: 354.3°C (Cal.)

References

• (1): Jennifer D. Irvine, Lori Takahashi, Karen Lockhart, Jonathan Cheong, John W. Tolan, H. E. Selick, and J. Russell Grove. MDCK (Madin-Darby Canine Kidney) Cells: a Tool for Membrane Permeability Screening, J. Pharm. Sci. 2000, 88(1), 28-33A total of 55 drugs and their human % absorption values have been made available by the authors. One compound, "0311C90", was obtained by authors from Glaxo-Wellcome and we have not provided its structure or values here in our files. Compounds "acebutolol HCl", "alprenolol HCl", "bupropion HCl", "labetatol HCl", "oxyprenolol HCl", "propranolol HCl", "ranitidine HCl", and "sotalol HCl" were retrieved as "acebutolol", "alprenolol", "bupropion", "labetatol", "oxyprenolol", "propranolol", "ranitidine" and "sotalol". To the best of our understanding, this should not matter for QSAR modeling purposes. Further, "terbutaline hemisulfate" was retrieved as "terbutaline".