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Flumequine
CAS: 42835-25-6 | C14H12FNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42835-25-6
Molecular Formula:
C14H12FNO3
Molecular Mass:
261.25 g/mol
Names and Synonyms:
Flumequine
1H,5H-Benzo[ij]quinolizine-2-carboxylic acid, 9-fluoro-6,7-dihydro-5-methyl-1-oxo-
9-Fluoro-6,7-dihydro-5-methyl-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid
R 802
Flumequine
Imequyl
Flumix
Flumisol
Flumiquil
R 802 (bactericide)
Flumigal
Apurone
Fantacin
Firestop
(±)-Flumequine
Identifiers:
SMILES:
CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23
InChI:
InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)
Key Properties
Melting Point
253-255 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.25 g/mol | CAS Common Chemistry |
| 261.252 g/mol | RDKit | |
| 261.080121464 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN2C=3C(=CC(F)=CC3CCC2C)C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=DPSPPJIUMHPXMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 253-255 °C | CAS Common Chemistry |
| Name | Flumequine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.300000000000004 Ų | RDKit |
| LogP | 2.346 | RDKit |
| Molar Refractivity | 68.15730000000003 | RDKit |
