Garenoxacin Mesylate
Basic information
- CAS
223652-90-2- Standard SMILES
CS(=O)(=O)O.C[C@H]1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21.O- InChIKey
IGTHEWGRXUAFKF-NVJADKKVSA-N- Molecular formula
- C24H26F2N2O8S
- Average molar mass
- 540.5 g/mol
- Monoisotopic mass
- 540.13779329
Overview
See also: Garenoxacin (has active moiety).
Names & identifiers
- Preferred name
- Garenoxacin Mesylate
- IUPAC
- 1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate
- English name
- Garenoxacin
- Molecular formula
- C23H20F2N2O4.CH4O3S.H2O
- Molecular weight
- 540.53
Names & synonyms
223652-90-2Garenoxacin mesylateGarenoxacin mesilateGarenoxacin mesylate [USAN]OXI6EF55FRBMS-284756-01Garenoxacin mesilate hydrateT-3811MEGarenoxacin mesilate monohydrateGarenoxacin methanesulfonateGarenoxacin mesylate (USAN)Garenoxacin mesylate anhydrous
Show more names
BMS284756 (Mesylate hydrate)Garenoxacin mesylate hydrateGarenoxacin mesylate monohydrateGarenoxacin mesylate hydrate, 10 mM in DMSOGarenoxacin mesylate monohydrate >=98% (HPLC)1-cyclopropyl-8-(difluoromethoxy)-4-keto-7-[(1R)-1-methylisoindolin-5-yl]quinoline-3-carboxylic acid1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylicacid,methanesulfonicacid,hydrate1-Cyclopropyl-8-(difluoromethoxy)-7-[(1R)-2,3-dihydro-1-methyl-1H-isoindol-5-yl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid methanesulfonate hydrate(R)-1-cyclopropyl-8-(difluoromethoxy)-7-(1-methylisoindolin-5-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid compound with methanesulfonic acid (1:1) hydrate
Properties
Computed structural properties
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 5
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 863
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- solubility
- 100 · DMSO:100.0(Max Conc. mg/mL);185.0(Max Conc. mM)Water:12.5(Max Conc. mg/mL);23.13(Max Conc. mM)
- form
- powder
- color
- white to beige
- Water Solubility
- 2 O: · H2O: 10mg/mL, clear (warmed)
- InChIKey
- IGTHEWGRXUAFKF-NVJADKKVSA-N
- SMILES
- OC(C1=CN(C2CC2)C3=C(OC(F)F)C(C4=CC(CN[C@@H]5C)=C5C=C4)=CC=C3C1=O)=O.CS(=O)(O)=O.[H]O[H]
- FDA UNII
- 6 EF55FR · OXI6EF55FR
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 9 · GHS09,GHS08
- Signal word
- Warning
- Hazard statements
- 400 · H400-H373
- Precautionary statements
- 273 · P273-P391-P501-P260-P314-P501
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 8.3% (1 of 12) of reports.
Warning
H373 (91.7%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
P260, P273, P319, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 12 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSTOT RE 2 (91.7%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS09,GHS08
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H400-H373
- Precautionary statements
- P273-P391-P501-P260-P314-P501
Chemistry & industry
Applications
UsesAntibacterial agent.
Suppliers
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Related reactions
12 records
Compound notes
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