4181-3666 Screening compound: 5-{5-[(2-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl}-2-chlorobenzoic acid

4181-3666 Screening compound: 5-{5-[(2-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl}-2-chlorobenzoic acid
4181-3666 Screening compound: 5-{5-[(2-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl}-2-chlorobenzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4181-3666
5-{5-[(2-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl}-2-chlorobenzoic 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

4181-3666

Molecular Formula

C21H19ClO7 (C21 H19 ClO7)

Compound Name

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

IUPAC name

5-{5-[(2-butyl-2-methyl-46-dioxo-13-dioxan-5-ylidene)methyl]furan-2-yl}-2-chlorobenzoic acid

SMILES

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

InChI

InChI=1S/C21H19ClO7/c1-3-4-9-21(2)28-19(25)15(20(26)29-21)11-13-6-8-17(27-13)12-5-7-16(22)14(10-12)18(23)24/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,24)

InChI Key

TVVMRMOOMVSGBH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03678069

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.83

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.191

Distribution Coefficient, logD

0.761

Water Solubility, LogSw

-5.20

Polar Surface Area

77.811

Acid Dissociation Constant (pKa)

2.97

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

4181-3666 in Drug Discovery

Included in Screening Libraries

Autophagy-Targeted Library (4564 compounds)

Human Kinases Annotated Library (2415 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system

References: we are preparing a list of scientific research reports with 4181-3666 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4181-3666?
Check Price and Availability of 4181-3666, 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 4181-3666 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4181-3666
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4181-3666
  • 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 4181-3666 available by request