8008-6888 Screening compound: 6-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

8008-6888 Screening compound: 6-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
8008-6888 Screening compound: 6-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-6888
6-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-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

8008-6888

Molecular Formula

C21H18ClNO4 (C21 H18 ClNO4)

Compound Name

6-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

IUPAC name

6-[(2-benzoyl-4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

SMILES

OC(C(CC=CC1)C1C(Nc(ccc(Cl)c1)c1C(c1ccccc1)=O)=O)=O

InChI

InChI=1S/C21H18ClNO4/c22-14-10-11-18(17(12-14)19(24)13-6-2-1-3-7-13)23-20(25)15-8-4-5-9-16(15)21(26)27/h1-7,10-12,15-16H,8-9H2,(H,23,25)(H,26,27)

InChI Key

CYFWHUSLYTZUFN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01062930

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.83

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.026

Distribution Coefficient, logD

1.670

Water Solubility, LogSw

-4.31

Polar Surface Area

64.699

Acid Dissociation Constant (pKa)

5.05

Base Dissociation Constant (pKb)

-3.15

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

19.00

8008-6888 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 8008-6888 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-6888?
Check Price and Availability of 8008-6888, 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 8008-6888 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-6888
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-6888
  • 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 8008-6888 available by request