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Flumequine Ethyl Ester

CAT: 0572-TRC-F445020-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F445020-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
42835-47-2
Synonyms
Ethyl (RS)-9-Fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-benzo[i,j]quinolizine-2-carboxylate (Flumequine Ethyl Ester); Flumequine Imp. B (EP); 9-fluoro-6,7-dihydro-5-methyl-1-oxo-1H,5H-Benzo[ij]quinolizine-2-carboxylic acid ethyl ester; Flumequine ethyl ester; Flumequine Impurity B
Hazard Statement
No Data Available
Smiles
CCOC(=O)C1=CN2C(C)CCc3cc(F)cc(C1=O)c23
Molecular Formula
C16 H16 F N O3
Molecular Weight
289.3
InChI
InChI=1S/C16H16FNO3/c1-3-21-16(20)13-8-18-9(2)4-5-10-6-11(17)7-12(14(10)18)15(13)19/h6-9H,3-5H2,1-2H3
Additionnal Information
IUPAC name: Ethyl (RS)-9-Fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-benzo[i,j]quinolizine-2-carboxylate
Shipping Conditions
Room Temperature

Chemical Information

ethyl 9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylate
CAS Number42835-47-2
PubChem CID15518014
IUPAC Nameethyl 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylate
Molecular FormulaC16H16FNO3
Molecular Weight289.30
XLogP3
Topological Polar Surface Area46.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity490
SMILES
CCOC(=O)C1=CN2C(CCC3=C2C(=CC(=C3)F)C1=O)C
InChI
InChI=1S/C16H16FNO3/c1-3-21-16(20)13-8-18-9(2)4-5-10-6-11(17)7-12(14(10)18)15(13)19/h6-9H,3-5H2,1-2H3
InChIKey
XEGSXHWRENGBSZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ethyl 9-fluoro-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylate
CAS: 42835-47-2
CID: 15518014
Formula: C16H16FNO3
MW: 289.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight289.30
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass289.11142153
Monoisotopic Mass289.11142153
Topological Polar Surface Area46.6 Ų
Heavy Atom Count21
Formal Charge0
Complexity490
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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