4167-0075 Screening compound: 2-chloro-5-{5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl}benzoic acid

4167-0075 Screening compound: 2-chloro-5-{5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl}benzoic acid
4167-0075 Screening compound: 2-chloro-5-{5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4167-0075
2-chloro-5-{5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl}benzoic 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

4167-0075

Molecular Formula

C18H13ClO7 (C18 H13 ClO7)

Compound Name

2-chloro-5-{5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl}benzoic acid

IUPAC name

2-chloro-5-{5-[(22-dimethyl-46-dioxo-13-dioxan-5-ylidene)methyl]furan-2-yl}benzoic acid

SMILES

CC(C)(OC(C1=Cc2ccc(-c(cc3)cc(C(O)=O)c3Cl)o2)=O)OC1=O

InChI

InChI=1S/C18H13ClO7/c1-18(2)25-16(22)12(17(23)26-18)8-10-4-6-14(24-10)9-3-5-13(19)11(7-9)15(20)21/h3-8H,1-2H3,(H,20,21)

InChI Key

KKYNHDQGFRBQTE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03016369

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

376.75

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.775

Distribution Coefficient, logD

-0.655

Water Solubility, LogSw

-4.02

Polar Surface Area

77.422

Acid Dissociation Constant (pKa)

2.97

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

4167-0075 in Drug Discovery

Included in Screening Libraries

Human Kinases Annotated Library (2415 compounds)

Human Phosphatases Annotated Library (206 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Receptor-type Protein Tyrosine Phosphatases Library (3746 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Nervous system
  • Female
  • Metabolic
  • Endocrine
Targets:
  • Phosphatases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 4167-0075 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4167-0075?
Check Price and Availability of 4167-0075, 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 4167-0075 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4167-0075
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4167-0075
  • 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 4167-0075 available by request