8017-0339 Screening compound: 4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-(1H-pyrrol-1-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

8017-0339 Screening compound: 4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-(1H-pyrrol-1-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
8017-0339 Screening compound: 4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-(1H-pyrrol-1-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-0339
4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-(1H-pyrrol-1-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

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

8017-0339

Molecular Formula

C27H19ClN4O5 (C27 H19 ClN4 O5)

Compound Name

4-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-(1H-pyrrol-1-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

IUPAC name

4-(2H-13-benzodioxol-5-yl)-1-(2-chloro-4-nitrophenyl)-5-oxo-2-(1H-pyrrol-1-yl)-145678-hexahydroquinoline-3-carbonitrile

SMILES

N#CC(C(c(cc1)cc2c1OCO2)C1=C2CCCC1=O)=C(n1cccc1)N2c(ccc([N+]([O-])=O)c1)c1Cl

InChI

InChI=1S/C27H19ClN4O5/c28-19-13-17(32(34)35)7-8-20(19)31-21-4-3-5-22(33)26(21)25(16-6-9-23-24(12-16)37-15-36-23)18(14-29)27(31)30-10-1-2-11-30/h1-2,6-13,25H,3-5,15H2/t25-/m0/s1

InChI Key

OXIQZFDCGWFPHA-VWLOTQADSA-N

MDL Number (MFCD)

MFCD06013566

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

514.92

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.158

Distribution Coefficient, logD

5.158

Water Solubility, LogSw

-5.89

Polar Surface Area

86.750

Acid Dissociation Constant (pKa)

22.08

Base Dissociation Constant (pKb)

-10.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.52

References: we are preparing a list of scientific research reports with 8017-0339 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-0339?
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What is the minimum amount of 8017-0339 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-0339
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-0339
  • 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 8017-0339 available by request