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8,9-Difluoro-5-methyl-6,7-dihydro-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid structure

8,9-Difluoro-5-methyl-6,7-dihydro-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid structure

8,9-Difluoro-5-methyl-6,7-dihydro-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid

: Iupac Name：7,8-difluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid; CAS No.: 80076-47-7; Molecular Weight：279.24; Modify Date.: 2022-11-29 04:51

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1. Names and Identifiers

: 1.1 Name; 8,9-Difluoro-5-methyl-6,7-dihydro-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid; 1.2 Synonyms; (+,-)-8,9-DIFLUORO-5-METHYL-6,7-DIHYDRO-1-OXO-1H,5H-BENZO[I,J]QUINOLINE-2-CARBOXYLIC ACID 1H,5H-Benzo[ij]quinolizine-2-carboxylic acid, 8,9-difluoro-6,7-dihydro-5-methyl-1-oxo- 1H,5H-Benzo[ij]quinolizine-2-carboxylic acid,8,9-difluoro-6,7-dihydro-5-methyl-1-oxo- 7,8-Difluoro-5,6-dihydro-4-methyl-1-oxo-4H-3a-aza-1H-phenalene-2-carboxylic acid 8,9-Difluoro-5-Methyl-1-oxo-1,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carboxylic acid 8,9-DIFLUORO-5-METHYL-6,7-DIHYDRO-1-OXO-1H,5H-BENZO[I,J]QUINOLIZINE-2-CARBOXYLIC ACID 8,9-Difluoro-6,7-dihydro-5-methyl-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid NADI Nadifloxacin Impurity A; View all

1.3 CAS No.: 80076-47-7

1.4 CID: 12770922

1.5 Molecular Formula: C14H11F2NO3 (isomer)

1.6 Inchi: InChI=1S/C14H11F2NO3/c1-6-2-3-7-11(16)10(15)4-8-12(7)17(6)5-9(13(8)18)14(19)20/h4-6H,2-3H2,1H3,(H,19,20)

1.7 InChIkey: XUROCEZEOCOWSX-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2F)F)C(=O)O

1.9 Isomers Smiles: CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2F)F)C(=O)O

2. Properties

2.1 Density: 1.51

2.1 Boiling point: 460.7°C at 760 mmHg

2.1 Refractive index: 1.626

2.1 Flash Point: 232.4°C

2.1 Precise Quality: 279.07100

2.1 PSA: 59.30000

2.1 logP: 2.48510

2.1 pKa: 5.16±0.40(Predicted)

3. Safety and Handling

3.1 Specification: 1H,5H-Benzo[ij]quinolizine-2-carboxylicacid, 8,9-difluoro-6,7-dihydro-5-methyl-1-oxo- , its cas register number is 80076-47-7. It also can be called 8,9-Difluoro-5-methyl-6,7-dihydro-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid .

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

5. NMR Spectrum

13C NMR : Predict

13C NMR : Predict 8,9-Difluoro-5-methyl-6,7-dihydro-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid 80076-47-7

1H NMR : Predict

1H NMR : Predict 8,9-Difluoro-5-methyl-6,7-dihydro-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid 80076-47-7

6. Computational chemical data

Molecular Weight: 279.24g/mol
Molecular Formula: C₁₄H₁₁F₂NO₃
Compound Is Canonicalized: True
XLogP3-AA: 3
Exact Mass: 279.07069954
Monoisotopic Mass: 279.07069954
Complexity: 493
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 57.6
Heavy Atom Count: 20
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccByMYAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACxAAAAHwAACAAADCzBmAwyyIMAAgCIAqTWSACCAAAlAAAAiAEIRMgIJD7IlJGEYYhkoADI2ceY2eOeAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

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Directory

1. Names and Identifiers

: 1.1 Name; 1.2 Synonyms; 1.3 CAS No.; 1.4 CID; 1.5 Molecular Formula; 1.6 Inchi; 1.7 InChIkey; 1.8 Canonical Smiles; 1.9 Isomers Smiles

2. Properties

: 2.1 Density; 2.1 Boiling point; 2.1 Refractive index; 2.1 Flash Point; 2.1 Precise Quality; 2.1 PSA; 2.1 logP; 2.1 pKa

3. Safety and Handling

: 3.1 Specification

6.Computational chemical data

7.Recommended Suppliers