Basic information
- CAS
112811-71-9- Standard SMILES
CCOC(=O)c1cn(C2CC2)c2c(OC)c(F)c(F)cc2c1=O- InChIKey
XPAOPAPDCRLMTR-UHFFFAOYSA-N- Molecular formula
- C16H15F2NO4
- Average molar mass
- 323.29 g/mol
Names & identifiers
- Preferred name
- Moxifloxacin difluoro methoxy ethyl ester
- IUPAC
- ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
- English name
- 1-Cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic acid ethyl ester
- Molecular formula
- C16H15F2NO4
- Molecular weight
- 323.29
Names & synonyms
112811-71-91-Cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic acid ethyl esterMoxifloxacin Difluoro Methoxy Ethyl EsterX3CH2A9DUL3-Quinolinecarboxylic acid, 1-cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-, ethyl esterRefChem:819553ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylate1-Cyclopropyl-6,7-difluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid ethyl esterC16H15F2NO4ethyl 1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate1-cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinoline carboxylic acid ethyl esterMFCD05864419
Show more names
Gati Ester1-Cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinoline carboxylic acid ethylQuinolinecarboxylateGatifloxacin MacrolideGatifloxacin EthylesterMoxifloxacin Related Compound H1-cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3- QuinolinecarboxylateEthyl1-cyclopropyl-6,7-difluoro-1,4-dihydro-8-methoxy-4-oxo-3-Quinolinecarboxylate
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 534
Physicochemical properties
- Melting point
- 179 · 179-181°C
- Boiling point
- 459.7 · 459.7±45.0 °C(Predicted)
- Density
- 1.414 · 1.414±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- -2.98 · -2.98±0.40(Predicted)
- color
- White to Pale Yellow
- InChI
- InChI=1S/C16H15F2NO4/c1-3-23-16(21)10-7-19(8-4-5-8)13-9(14(10)20)6-11(17)12(18)15(13)22-2/h6-8H,3-5H2,1-2H3
- InChIKey
- XPAOPAPDCRLMTR-UHFFFAOYSA-N
- SMILES
- N1(C2CC2)C2=C(C=C(F)C(F)=C2OC)C(=O)C(C(OCC)=O)=C1
- CAS DataBase Reference
- 112811 · 112811-71-9(CAS DataBase Reference)
- FDA UNII
- 3 CH2A9DUL · X3CH2A9DUL
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 60.7% (37 of 61) of all reports.
H412 (39.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 61 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Chronic 3 (39.3%)
Safety data
- wgk
- WGK 3
- hs_code
- 2933.49.7000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesGatifloxacin intermediate.
Upstream & downstream products
Downstream products
Related reactions
7 records
Compound notes
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