Decarboxy moxifloxacin
Basic information
- CAS
1322062-57-6- Standard SMILES
COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)ccn(C3CC3)c12- InChIKey
OULQTEYVKYNDBD-BLLLJJGKSA-N- Molecular formula
- C20H24FN3O2
- Average molar mass
- 357.4 g/mol
- Monoisotopic mass
- 357.18525518
Names & identifiers
- Preferred name
- Decarboxy moxifloxacin
- IUPAC
- 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinolin-4-one
- English name
- Moxifloxacin Decarboxy Analog
- Molecular formula
- C20H24FN3O2
- Molecular weight
- 357.42
Names & synonyms
Decarboxy Moxifloxacin1322062-57-6689HB56KKU1-Cyclopropyl-6-fluoro-8-methoxy-7-((4aS,7aS)-octahydro-6H-pyrrolo(3,4-b)pyridin-6-yl)-4(1H)-quinolinone4(1H)-Quinolinone, 1-cyclopropyl-6-fluoro-8-methoxy-7-((4aS,7aS)-octahydro-6H-pyrrolo(3,4-b)pyridin-6-yl)-RefChem:2003801-cyclopropyl-6-fluoro-8-methoxy-7-((4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl)quinolin-4(1H)-one7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinolin-4-oneMoxifloxacin Impurity X1-cyclopropyl-6-fluoro-7-((4aS,7aS)-hexahydro-1H-pyrrolo[3,4-b]pyridin-6(2H)-yl)-8-methoxyquinolin-4(1H)-oneMosisasin ImpurityJ1-Cyclopropyl-6-fluoro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4(1H)-quinolinone; Decarboxy Moxifloxacin
Show more names
cis-β-TerpineolFampridine Impurity 175Moxifloxacin Decarboxy AnalogMoxifloxacin Decarboxy ImpurityDecarboxy Moxifloxacin Impurity HCl
Decarboxy Moxifloxacin 1UNII-689HB56KKUorb1309780CHEMBL1807596SCHEMBL28923970SCHEMBL30902552Moxifloxacin Decarboxy AnalogACIDMoxifloxacin decarboxylation impurity
Database identifiers
- CAS
1322062-57-6- PubChem CID
- 56673587
- ChEMBL
CHEMBL1807596- UNII
- 689HB56KKU
- EC Number
- 806-080-0
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 596
Physicochemical properties
- Boiling point
- 561.3 · 561.3±50.0 °C(Predicted)
- Density
- 1.3 · 1.300±0.06 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- pka
- 10.63 · 10.63±0.20(Predicted)
- form
- Solid
- color
- Off-White to Yellow
- Major Application
- pharmaceutical small molecule
- InChI
- InChI=1S/C20H24FN3O2/c1-26-20-18-14(17(25)6-8-24(18)13-4-5-13)9-15(21)19(20)23-10-12-3-2-7-22-16(12)11-23/h6,8-9,12-13,16,22H,2-5,7,10-11H2,1H3/t12-,16+/m0/s1
- InChIKey
- OULQTEYVKYNDBD-BLLLJJGKSA-N
- SMILES
- N1(C2CC2)C2=C(C=C(F)C(N3C[C@]4([H])CCCN[C@]4([H])C3)=C2OC)C(=O)C=C1
- FDA UNII
- 689 HB56KKU · 689HB56KKU
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 410 · H410
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
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1
- Precautionary statements
- P273-P391-P501
Chemistry & industry
Applications
UsesA degradation product of Moxifloxacin (M745000). Moxifloxacin impurity.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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