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QUINOLINE-3-CARBOXYLIC ACID structure
QUINOLINE-3-CARBOXYLIC ACID structure

QUINOLINE-3-CARBOXYLIC ACID

Iupac Name:1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;
pyridine-3-carboxylic acid
CAS No.: 118803-81-9
Molecular Weight:442.440223
Modify Date.: 2022-11-22 16:09
Introduction:

Antibiotic anti-infective raw material, used to treat bacterial and mycoplasma infections of livestock and poultry; injection or drinking water

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1. Names and Identifiers
1.1 Name
QUINOLINE-3-CARBOXYLIC ACID
1.2 Synonyms

1-Ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydro-3-quinolinecarboxylic acid - nicotinic acid (1:1) 1-Ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid - nicotinic acid (1:1) 3-Pyridinecarboxylic acid mono[1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylate] 3-Pyridinecarboxylic acid, compd. with 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid (1:1) 3-Quinolinecarboxylic acid, 1,4-dihydro-1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-, mono-3-pyridinecarboxylate 3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, mono-3-pyridinecarboxylate 3-quinolinecarboxylicacid,1,4-dihydro-1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl AKOS BBS-00005333 mono-3-pyridinecarboxylate Nicotinic acid Norfloxacin Injection Norfloxacin nicotinate RARECHEM AL BO 1256

1.3 CAS No.
118803-81-9
1.4 CID
83908
1.5 EINECS(EC#)
229-337-3
1.6 Molecular Formula
C22H23FN4O5 (isomer)
1.7 Inchi
InChI=1S/C16H18FN3O3.C6H5NO2/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20;8-6(9)5-2-1-3-7-4-5/h7-9,18H,2-6H2,1H3,(H,22,23);1-4H,(H,8,9)
1.8 InChkey
WRIFLTAYLRDENF-UHFFFAOYSA-N
1.9 Canonical Smiles
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O.C1=CC(=CN=C1)C(=O)O
1.10 Isomers Smiles
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O.C1=CC(=CN=C1)C(=O)O
2. Properties
3.1 Melting point
277-280℃(lit.)
3.1 Boiling point
555.8 °C at 760 mmHg
3.1 Flash Point
289.9 °C
3.1 Precise Quality
442.16500
3.1 PSA
124.76000
3.1 logP
2.44190
3.1 StorageTemp
Inert atmosphere,2-8°C
3. Safety and Handling
4.1 Risk Statements
S22
4.1 Safety Statements
S22
4.1 WGK Germany
3
4.1 Specification

 Norfloxacin nicotinate (CAS NO.118803-81-9) also can be called 3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, mono-3-pyridinecarboxylate ; and 3-Quinolinecarboxylic acid, 1,4-dihydro-1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-, mono-3-pyridinecarboxylate .

4.2 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
chicken LD50 oral > 10gm/kg (10000mg/kg)   United States Patent Document. Vol. #4792552,
mouse LD50 oral > 10gm/kg (10000mg/kg)   United States Patent Document. Vol. #4792552,

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

6. Other Information
6.0 Uses
Norfloxacin nicotinate is a fluoroquinolone antibacterial agent that is a norfloxacin derivative with improved solubility in water.
6.1 Mesh Entry Terms
norfloxacin nicotinate
7. Computational chemical data
  • Molecular Weight: 442.440223g/mol
  • Molecular Formula: C22H23FN4O5
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 442.16524801
  • Monoisotopic Mass: 442.16524801
  • Complexity: 632
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 10
  • Topological Polar Surface Area: 123
  • Heavy Atom Count: 32
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
  • CACTVS Substructure Key Fingerprint: AAADceB7uQAAAAAAAAAAAAAAAAAAAAAAAAA8WIEAAAAAAACBwAAAHwAQCAAADAzBmgw+yJPIEgCoArT3TACCgCA1AiAI2KE4bNgIZv7I1dGUcYhm8AHI2ceY2aOeCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==
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9. Realated Product Infomation