Basic information
- CAS
93107-30-3- Standard SMILES
O=C(O)c1cn(C2CC2)c2cc(F)c(F)cc2c1=O- InChIKey
KNEXGVPHPGXAGF-UHFFFAOYSA-N- Molecular formula
- C13H9F2NO3
- Average molar mass
- 265.21 g/mol
- Monoisotopic mass
- 265.05504947
Names & identifiers
- Preferred name
- 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid
- IUPAC
- 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid
- English name
- 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid
- Molecular formula
- C13H9F2NO3
- Molecular weight
- 265.21
Names & synonyms
93107-30-31-Cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acidEC 413-760-7RefChem:431949413-760-71-cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acidMFCD016463751-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylic acid6,7-Difluoro-4-oxo-1-cyclopropyl-1,4-dihydro-quinoline-3-carboxylic acid1-CYCLOPROPYL-1,4-DIHYDRO-6,7-DIFLUORO-4-OXOQUINOLINE-3-CARBOXYLIC ACID1-cyclopropyl-6,7-difluoro-4-oxo-quinoline-3-carboxylic acid
Show more names
14002-6N7-difluoro-4-oxo-1Valine Impurity 125Ciprofloxacin IntermediateCIPROFLOXACIN CARBOXYLIC ACIDMoxifloxacin Difluoro Acid ImpurityBexifloxacin hydrochloride intermediate *1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carb...
1-cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid1-Cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylicAcid1 -cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid1-Cyclorpropyl-6,7-difluoro-1,4-dihydro-4-oxo-3-quinoline Carboxylic Acid6,7-difluoro-1-cyclopropyl-1,4-dihydro-4-oxoquinoline-3-carboxylic acidMoxifloxacin Impurity 243-Quinolinecarboxylic acid, 1-cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxo-; 1-cyclopropyl-6,7-difluoro-4-oxo-quinoline-3-carboxylic acid; 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic AcidSCHEMBL501238
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 461
Physicochemical properties
- Melting point
- 289 °C · 289°C(lit.)
- Boiling point
- 434.2 · 434.2±45.0 °C(Predicted)
- Density
- 1.63 · 1.630±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO
- form
- Solid
- pka
- 6.36 · 6.36±0.41(Predicted)
- color
- Off-White
- InChI
- InChI=1S/C13H9F2NO3/c14-9-3-7-11(4-10(9)15)16(6-1-2-6)5-8(12(7)17)13(18)19/h3-6H,1-2H2,(H,18,19)
- InChIKey
- KNEXGVPHPGXAGF-UHFFFAOYSA-N
- SMILES
- N1(C2CC2)C2=C(C=C(F)C(F)=C2)C(=O)C(C(O)=O)=C1
- EWG's Food Scores
- 2 · 2
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Warning
- Hazard statements
- 361 · H361-H412
- Precautionary statements
- 201 · P201-P202-P273-P280-P308+P313-P405-P501
Safety & regulation
GHS classification
GHS Classification
Warning
H361f ***: Suspected of damaging fertility [Warning Reproductive toxicity]；H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P203, P273, P280, P318, P405, and P501 (click each P-code to see the statement)
Warning
Hazard information
Regulatory InformationStatus: Active Update: 10-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/8484
Hazard Classes and Categories
Repr. 2 (97%)；Aquatic Chronic 3 (97%)
Reproductive toxicity - category 2；Hazardous to the aquatic environment (chronic) - category 3
Repr. 2；Aquatic Chronic 3
Regulatory information
Regulatory InformationStatus: Active Update: 10-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/8484
Safety data
- hs_code
- 2933.49.7000
- risk_code
- 62-52/53
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- hazard_code
- Xn
- safety_code
- 22-36/37-61
- Hazard statements
- H361-H412
- REACH Registrations
- Inactive
- Precautionary statements
- P201-P202-P273-P280-P308+P313-P405-P501
Chemistry & industry
Applications
Uses1-Cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid is a metabolite of Moxifloxacin (M745000) and is used in the synthesis of chiral aminopiperidinyl quinolones as potent antibacterial agents against resistant pathogens.
General Description1-Cyclopropyl-6,7-difluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid and 7-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3 -Carboxylic Acid has a similar structure; the difference lies in the number of substituted fluorine atoms. They could be formed as an intermediate during the synthesis of ciprofloxacin hydrochloride, a fluorinated quinolone antibacterial drug.
Upstream & downstream products
Upstream raw materials
Related reactions
140 records
Compound notes
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