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Sitafloxacin (hydrate)

CAT: 0804-HY-B0395C-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-B0395C-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Sitafloxacin (DU6859a) hydrate is an orally active fluoroquinolone antibiotic (antibiotic) with in vitro activity against a wide range of Gram-positive and -negative bacteria, including anaerobic bacteria, as well as atypical pathogens. Sitafloxacin is used in the study of respiratory tract infections and urinary tract infections[1][2][3][4].
CAS Number
163253-35-8
Product Name Alternative
DU6859a (hydrate)
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Antibiotic; Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/Sitafloxacin-hydrate.html
Purity
99.89
Solubility
DMSO : 8.9 mg/mL (ultrasonic; warming) |H2O : < 0.1 mg/mL
Smiles
N[C@H]1C2(CC2)CN(C(C(Cl)=C3N([C@H]4[C@@H](F)C4)C=C(C(O)=O)C5=O)=C(C=C35)F)C1.[1.5H2O]
Molecular Formula
C19H18ClF2N3O3.3/2H2O
Molecular Weight
436.84
Precautions
H302, H315, H319, H335
References & Citations
[1]Anderson, D.L., Sitafloxacin hydrate for bacterial infections. Drugs Today (Barc), 2008. 44 (7) : p. 489-501.|[2]Surapee Tiengrim, et al. Comparative in vitro activity of sitafloxacin against bacteria isolated from Thai patients with urinary tract infections and lower respiratory tract infections. J Med Assoc Thai. 2012 Feb;95 Suppl 2:S6-17.|[3]Keating, et al. Sitafloxacin: in bacterial infections. Drugs, 2011. 71 (6) : p. 731-44.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
Launched
Isoform
Quinolone
Citation 01
BioRxiv. 2024 Nov 06.|Antimicrob Resist Infect Control. 2019 Feb 15:8:40.|Curr Microbiol. 2021 Dec 14;79 (1) :12.|Infect Drug Resist. 2019 Jan 31:12:345-358.|PLoS One. 2019 Mar 27;14 (3) :e0213868.

Chemical Information

Sitafloxacin

Sitafloxacin is a member of quinolines, a quinolone antibiotic and a fluoroquinolone antibiotic.

CAS Number163253-35-8
PubChem CID461399
IUPAC Name7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
Molecular FormulaC19H18ClF2N3O3
Molecular Weight409.8
XLogP0.7
Topological Polar Surface Area86.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity761
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
InChI
InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1
InChIKey
PNUZDKCDAWUEGK-CYZMBNFOSA-N
Chemical Structure
2D Structure
2D structure of Sitafloxacin
CAS: 163253-35-8
CID: 461399
Formula: C19H18ClF2N3O3
MW: 409.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.8
XLogP30.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass409.1004755
Monoisotopic Mass409.1004755
Topological Polar Surface Area86.9 Ų
Heavy Atom Count28
Formal Charge0
Complexity761
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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