D161-0535 Screening compound: 5-methyl-2-{[2-(prop-2-en-1-yl)phenoxy]methyl}-1H-1,3-benzodiazole

D161-0535 Screening compound: 5-methyl-2-{[2-(prop-2-en-1-yl)phenoxy]methyl}-1H-1,3-benzodiazole
D161-0535 Screening compound: 5-methyl-2-{[2-(prop-2-en-1-yl)phenoxy]methyl}-1H-1,3-benzodiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound D161-0535
5-methyl-2-{[2-(prop-2-en-1-yl)phenoxy]methyl}-1H-1,3-benzodiazole

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

D161-0535

Molecular Formula

C18H18N2O (C18 H18 N2 O)

Compound Name

5-methyl-2-{[2-(prop-2-en-1-yl)phenoxy]methyl}-1H-1,3-benzodiazole

IUPAC name

5-methyl-2-{[2-(prop-2-en-1-yl)phenoxy]methyl}-1H-13-benzodiazole

SMILES

Cc(cc1)cc2c1[nH]c(COc1c(CC=C)cccc1)n2

InChI

InChI=1S/C18H18N2O/c1-3-6-14-7-4-5-8-17(14)21-12-18-19-15-10-9-13(2)11-16(15)20-18/h3-5,7-11H,1,6,12H2,2H3,(H,19,20)

InChI Key

HUGGVADSCXEGIW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06643528

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

278.35

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.763

Distribution Coefficient, logD

4.762

Water Solubility, LogSw

-4.56

Polar Surface Area

27.834

Acid Dissociation Constant (pKa)

14.28

Base Dissociation Constant (pKb)

4.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

D161-0535 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-Aging Library (44940 compounds)

Targeted Diversity Library (40567 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with D161-0535 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D161-0535?
Check Price and Availability of D161-0535, 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 D161-0535 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D161-0535
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D161-0535
  • 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 D161-0535 available by request