Sitafloxacin hydrate

Base Information

• Chemical Name: Sitafloxacin hydrate
• CAS No.: 163253-37-0
• Molecular Formula: C19H18 Cl F2 N3 O3 . H2 O
• Molecular Weight: 427.8296064
• UNII: 45IP57B62B
• Wikipedia: Sitafloxacin
• Wikidata: Q27258838
• NCI Thesaurus Code: C76922
• ChEMBL ID: CHEMBL3989504
• Mol file: 163253-37-0.mol

Synonyms:7-((7S)-amino-5-azaspiro(2,4)heptan-5-yl)-8-chloro-6-fluoro-1-((1R,2R)-cis-2-fluoro-1-cyclopropyl)-1,4-dihydro-4-oxoquinolone-3-carboxylic acid;7-(7-amino-5-azaspiro(2.4)heptan-5-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid sesquihydrate;DU 6859;DU 6859A;DU-6859;DU-6859A;sitafloxacin

Chemical Property of Sitafloxacin hydrate

Chemical Property:

• PSA: 88.56000
• LogP: 3.46790
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 427.1110401
• Heavy Atom Count: 29
• Complexity: 761

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC12CN(CC2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5F)F.O
• Isomeric SMILES: C1CC12CN(C[C@H]2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)[C@@H]5C[C@@H]5F)F.O
• Recent ClinicalTrials: A Study to Evaluate the Efficacy and Safety of Sitafloxacin in Adult Subjects With Acute Exacerbation of Chronic Obstructive Pulmonary Disease
• Recent NIPH Clinical Trials: VAS third-line eradication study