5555-0333 Screening compound: 3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropanoic acid

5555-0333 Screening compound: 3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropanoic acid
5555-0333 Screening compound: 3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5555-0333
3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropanoic 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

5555-0333

Molecular Formula

C16H14O4 (C16 H14 O4)

Compound Name

3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropanoic acid

IUPAC name

3-(2H-13-benzodioxol-5-yl)-3-phenylpropanoic acid

SMILES

OC(CC(c1ccccc1)c(cc1)cc2c1OCO2)=O

InChI

InChI=1S/C16H14O4/c17-16(18)9-13(11-4-2-1-3-5-11)12-6-7-14-15(8-12)20-10-19-14/h1-8,13H,9-10H2,(H,17,18)/t13-/m0/s1

InChI Key

CNLLGXYTUMEWOA-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD02058022

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

270.28

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.848

Distribution Coefficient, logD

0.105

Water Solubility, LogSw

-3.10

Polar Surface Area

45.466

Acid Dissociation Constant (pKa)

4.66

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.80

5555-0333 in Drug Discovery

Included in Screening Libraries

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

Anti-Aging Library (44940 compounds)

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

Cardiovascular Library (22201 compounds)

DGK Inhibitors Library (10558 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Cardiovascular
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • Epigenetic
  • Epigenetic
Targets:
  • Kinases
  • Phosphatases

References: we are preparing a list of scientific research reports with 5555-0333 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5555-0333?
Check Price and Availability of 5555-0333, 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 5555-0333 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5555-0333
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5555-0333
  • 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 5555-0333 available by request