2736-0019 Screening compound: 6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

2736-0019 Screening compound: 6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
2736-0019 Screening compound: 6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 2736-0019
6-benzoyl-3,4-dimethylcyclohex-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

2736-0019

Molecular Formula

C16H18O3 (C16 H18 O3)

Compound Name

6-benzoyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid

IUPAC name

6-benzoyl-34-dimethylcyclohex-3-ene-1-carboxylic acid

SMILES

CC(CC1C(c2ccccc2)=O)=C(C)CC1C(O)=O

InChI

InChI=1S/C16H18O3/c1-10-8-13(14(16(18)19)9-11(10)2)15(17)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3,(H,18,19)

InChI Key

NTBMZRJTZGTJRB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01825547

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

258.32

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.696

Distribution Coefficient, logD

0.529

Water Solubility, LogSw

-2.90

Polar Surface Area

42.306

Acid Dissociation Constant (pKa)

5.24

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

37.50

2736-0019 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)

STING Agonist Library (5895 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with 2736-0019 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2736-0019?
Check Price and Availability of 2736-0019, 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 2736-0019 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2736-0019
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2736-0019
  • 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 2736-0019 available by request