2576-4114 Screening compound: butyl 4-(6-chloro-2H-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

2576-4114 Screening compound: butyl 4-(6-chloro-2H-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2576-4114 Screening compound: butyl 4-(6-chloro-2H-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2576-4114
butyl 4-(6-chloro-2H-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

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

2576-4114

Molecular Formula

C28H27Cl2NO5 (C28 H27 Cl2 NO5)

Compound Name

butyl 4-(6-chloro-2H-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

butyl 4-(6-chloro-2H-13-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCCCOC(C(C1c(cc2OCOc2c2)c2Cl)=C(C)NC(CC(C2)c(cc3)ccc3Cl)=C1C2=O)=O

InChI

InChI=1S/C28H27Cl2NO5/c1-3-4-9-34-28(33)25-15(2)31-21-10-17(16-5-7-18(29)8-6-16)11-22(32)27(21)26(25)19-12-23-24(13-20(19)30)36-14-35-23/h5-8,12-13,17,26,31H,3-4,9-11,14H2,1-2H3

InChI Key

SKBANHKKGIJHRC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01571936

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

528.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

7.183

Distribution Coefficient, logD

2.866

Water Solubility, LogSw

-6.55

Polar Surface Area

61.813

Acid Dissociation Constant (pKa)

3.08

Base Dissociation Constant (pKb)

-3.25

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.70

2576-4114 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 2576-4114 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2576-4114?
Check Price and Availability of 2576-4114, 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 2576-4114 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2576-4114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2576-4114
  • 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 2576-4114 available by request