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Home> Encyclopedia >Antibiotic and Antimicrobial Agents>Pharmaceutical Intermediates>Organic Intermediate
7-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid structure
7-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid structure

7-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid

Iupac Name:7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CAS No.: 86393-33-1
Molecular Weight:281.666863
Modify Date.: 2022-10-26 22:37
Introduction: An intermediate in the synthesis of Ciprofloxacin, a fluorinated quinolone antibacterial View more+
1. Names and Identifiers
1.1 Name
7-Chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid
1.2 Synonyms

1-Cyclopropyl-1,4-dihydro-4-oxo-6-fluoro-7-chloro-3-quinolinecarboxylic acid 1-Cyclopropyl-6-fluoro-7-chloro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid 1-CYCLOPROPYL-6-FLUORO-7-CHLORO-1,4-DIHYDRO-4-OXO-3-QUINOLINIC CARBOXYLIC ACID 1-Cyclopropyl-6-fluoro-7-chloro-1,4-dihydro-4-oxoquinolin-3-carboxylic acid 1-Cyclopropyl-7-chloro-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid 1-CYCLOPROPYL-7-CHLORO-6-FLUORO-1,4-DIHYDRO-4-OXOQUINOLONE-3-CARBOXYLIC ACID 3-Quinolinecarboxylic acid, 7-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo- 7-CHLORO-1-CYCLOPROPYL-1,4-DIHYDRO-6-FLUOROQUINOL-4-ONE-3-CARBOXYLIC ACID 7-CHLORO-1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-4-OXO-3-QUINOLINE CARBOXYLIC ACID 7-CHLORO-1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-4-OXO-3-QUINOLINECARBOXYLIC ACID 7-CHLORO-1-CYCLOPROPYL-6-FLUORO-1,4-DIHYDRO-4-OXOQUINOLINE-3-CARBOXYLIC ACID 7-Chloro-1-cyclopropyl-6-fluoro-3-carboxy-1,4-dihydro-4-oxoquinoline 7-Chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid 7-CHLORO-1-CYCLOPROPYL-6-FLUORO-4-OXO-1,4-DIHYDRO-QUINOLINE-3-CARBOXYLIC ACID 7-Chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid 7-CHLORO-1-CYCLOPROPYL-6-FLUORO-4-OXOHYDROQUINOLINE-3-CARBOXYLIC ACID 7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid 7-Chloro-1-cyclopropyl-6-fluoro-4-oxyhydroquinoline-3-carboxylic acid 7-Chloro-1-cyclopropyl-6-fluoroquinolin-4-one-3-carboxylic acid EINECS 405-050-0 Fluoroquinolonic Acid MFCD00792458 T66 BN EVJ DVQ HF IG B- AL3TJ TIMTEC-BB SBB003016

1.3 CAS No.
86393-33-1
1.4 CID
483180
1.5 EINECS(EC#)
405-050-0
1.6 Molecular Formula
C13H9ClFNO3 (isomer)
1.7 Inchi
InChI=1S/C13H9ClFNO3/c14-9-4-11-7(3-10(9)15)12(17)8(13(18)19)5-16(11)6-1-2-6/h3-6H,1-2H2,(H,18,19)
1.8 InChkey
ISPVACVJFUIDPD-UHFFFAOYSA-N
1.9 Canonical Smiles
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)Cl)F)C(=O)O
1.10 Isomers Smiles
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)Cl)F)C(=O)O
2. Properties
2.1 Density
1.652±0.06 g/cm3(Predicted)
2.1 Melting point
239-244℃
2.1 Boiling point
410
2.1 Refractive index
1.683
2.1 Flash Point
236.4°C
2.1 Precise Quality
281.02500
2.1 PSA
59.30000
2.1 logP
2.82710
2.1 Appearance
off-white crystalline powder
2.2 Chemical Properties
Off-White Crystalline Powder
2.3 Color/Form
White to Yellow Solid
2.4 pKa
6.36±0.41(Predicted)
2.5 StorageTemp
Store in a cool, dry place. Store in a tightly closed container.
3. Use and Manufacturing
3.1 Usage
An intermediate in the synthesis of Ciprofloxacin, a fluorinated quinolone antibacterial
4. Safety and Handling
4.1 Hazard Codes
Xn
4.1 Risk Statements
R22;R52/53
4.1 Safety Statements
S22;S61
4.1 Hazard Class
IRRITANT
4.1 WGK Germany
2
4.1 RTECS
VB1993795
4.1 Safety

Safty information about 7-Chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS NO.86393-33-1) is:
Hazard Codes: HarmfulXn,Xi
Risk Statements: 22-36/37/38-52/53 
R22:Harmful if swallowed. 
R36/37/38:Irritating to eyes, respiratory system and skin. 
R52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 26-36-61-22 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing. 
S61:Avoid release to the environment. Refer to special instructions / safety data sheets. 
S22:Do not breathe dust.
WGK Germany: 2
RTECS: VB1993795
Hazard Note: Irritant

4.2 Specification

 7-Chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid , its cas register number is 86393-33-1. It also can be called 3-Quinolinecarboxylic acid, 1,4-dihydro-7-chloro-1-cyclopropyl-6-fluoro-4-oxo- . It is a off-white crystalline powder.
First Aid Measures:
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion: Get medical aid. Wash mouth out with water.
Inhalation: Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Handling and Storage:
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage: Store in a cool, dry place. Store in a tightly closed container.

4.3 Toxicity

 

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LC50 inhalation > 677mg/m3/4H (677mg/m3)   Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 15(Suppl,
rat LD50 oral 583mg/kg (583mg/kg) SKIN AND APPENDAGES (SKIN): HAIR: OTHER Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 15(Suppl,
rat LD50 skin > 2gm/kg (2000mg/kg)   Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 15(Suppl,

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Computational chemical data
  • Molecular Weight: 281.666863g/mol
  • Molecular Formula: C13H9ClFNO3
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 281.0254990
  • Monoisotopic Mass: 281.0254990
  • Complexity: 463
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 57.6
  • Heavy Atom Count: 19
  • 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: 1
  • CACTVS Substructure Key Fingerprint: AAADccByMQAEAAAAAAAAAAAAGAAAAAAAAAAwQAAAAAAAAACBAAAAHwIACAAADC7BmCwwyIMAAgCIAqTWSACCAAAlBwAAiAEIZsgIJD7JlpGEYYhkoADI2ceY2aOeBAAAAAICAAAIAAAABAQAAAAAAAAAAA==
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