5181-0613 Screening compound: 1-ethyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

5181-0613 Screening compound: 1-ethyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
5181-0613 Screening compound: 1-ethyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5181-0613
1-ethyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

5181-0613

Molecular Formula

C12H9F2NO3 (C12 H9 F2 NO3)

Compound Name

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

IUPAC name

1-ethyl-67-difluoro-4-oxo-14-dihydroquinoline-3-carboxylic acid

SMILES

CCN(C=C(C(O)=O)C(c1c2)=O)c1cc(F)c2F

InChI

InChI=1S/C12H9F2NO3/c1-2-15-5-7(12(17)18)11(16)6-3-8(13)9(14)4-10(6)15/h3-5H,2H2,1H3,(H,17,18)

InChI Key

MHFJYVWFBPABTI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01564637

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

253.21

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

0.685

Distribution Coefficient, logD

-1.502

Water Solubility, LogSw

-1.51

Polar Surface Area

43.967

Acid Dissociation Constant (pKa)

5.22

Base Dissociation Constant (pKb)

-4.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

5181-0613 in Drug Discovery

Included in Screening Libraries

Fragments Library (11262 compounds)

STING Agonist Library (5895 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments
Therapeutical areas:
  • Cancer
  • Immune system
Targets:
  • Others
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5181-0613 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5181-0613?
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What is the minimum amount of 5181-0613 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5181-0613
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5181-0613
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 5181-0613 available by request