CAS 68077-26-9|7-chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid|7-Chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid|7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-...

General Information

Structure

Molecular Formula

C₁₂H₉ClFNO₃

Molecular Mass

269.6561632

Exact Mass

269.02549905

Charge

InChI

InChI=1S/C12H9ClFNO3/c1-2-15-5-7(12(17)18)11(16)6-3-9(14)8(13)4-10(6)15/h3-5H,2H2,1H3,(H,17,18)

InChIKey

WNNSMMJBBOPPOT-UHFFFAOYSA-N

Canonic Smiles

CCn1cc(C(=O)O)c(=O)c2c1cc(Cl)c(c2)F

Isomeric Smiles

c1(c(=O)c2c(n(c1)CC)cc(c(c2)F)Cl)C(=O)O

Calculated Properties

JChem

Acid pKa

5.6683865

H Acceptors

H Donor

LogD (pH = 5.5)

2.2517998

LogD (pH = 7.4)

0.7439258

Log P

2.47666

Molar Refractivity

65.0976

Polarizability

23.853315

Polar Surface Area

57.61

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

7-Chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid1-Ethyl-1,4-dihydro-4-oxo-6-fluoro-7-chloro-3-quinolinecarboxylic Acid7-Chloro-1,4-dihydro-1-ethyl-6-fluoro-4-oxo-3-quinolinecarboxylic Acid7-Chloro-1-ethyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid, 90%7-Chloro-1-ethyl-6-fluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid7-Chloro-1-ethyl-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid7-Chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid7-氯-1-乙基-6-氟-1,4-二氢-4-羰基喹啉-3-羧酸1-Ethyl-7-chloro-6-fluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic acid

IUPAC name

7-chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

IUPAC Traditional name

7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

Names and Identifiers

Registration numbers

CAS Number

68077-26-9

PubChem CID

483169

PubChem SID

162058393