4597-0013 Screening compound: 4-[4-(acetyloxy)phenyl]-9-nitro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-carboxylic acid

4597-0013 Screening compound: 4-[4-(acetyloxy)phenyl]-9-nitro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-carboxylic acid
4597-0013 Screening compound: 4-[4-(acetyloxy)phenyl]-9-nitro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4597-0013
4-[4-(acetyloxy)phenyl]-9-nitro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-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

4597-0013

Molecular Formula

C21H18N2O6 (C21 H18 N2 O6)

Compound Name

4-[4-(acetyloxy)phenyl]-9-nitro-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-carboxylic acid

IUPAC name

4-[4-(acetyloxy)phenyl]-9-nitro-3H3aH4H5H9bH-cyclopenta[c]quinoline-6-carboxylic acid

SMILES

CC(Oc1ccc(C(C(CC=C2)C2c2c(cc3)[N+]([O-])=O)Nc2c3C(O)=O)cc1)=O

InChI

InChI=1S/C21H18N2O6/c1-11(24)29-13-7-5-12(6-8-13)19-15-4-2-3-14(15)18-17(23(27)28)10-9-16(21(25)26)20(18)22-19/h2-3,5-10,14-15,19,22H,4H2,1H3,(H,25,26)

InChI Key

LFUPVDOJTYKZBC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02149631

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.38

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.505

Distribution Coefficient, logD

0.871

Water Solubility, LogSw

-3.84

Polar Surface Area

92.309

Acid Dissociation Constant (pKa)

4.77

Base Dissociation Constant (pKb)

-5.72

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

23.80

References: we are preparing a list of scientific research reports with 4597-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4597-0013?
Check Price and Availability of 4597-0013, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4597-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4597-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4597-0013
  • 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 4597-0013 available by request