5891-0037 Screening compound: 1-[(2-chlorophenyl)methyl]-2-[(2-methylphenoxy)methyl]-1H-1,3-benzodiazole

5891-0037 Screening compound: 1-[(2-chlorophenyl)methyl]-2-[(2-methylphenoxy)methyl]-1H-1,3-benzodiazole
5891-0037 Screening compound: 1-[(2-chlorophenyl)methyl]-2-[(2-methylphenoxy)methyl]-1H-1,3-benzodiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 5891-0037
1-[(2-chlorophenyl)methyl]-2-[(2-methylphenoxy)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

5891-0037

Molecular Formula

C22H19ClN2O (C22 H19 ClN2 O)

Compound Name

1-[(2-chlorophenyl)methyl]-2-[(2-methylphenoxy)methyl]-1H-1,3-benzodiazole

IUPAC name

1-[(2-chlorophenyl)methyl]-2-[(2-methylphenoxy)methyl]-1H-13-benzodiazole

SMILES

Cc(cccc1)c1OCc1nc(cccc2)c2n1Cc(cccc1)c1Cl

InChI

InChI=1S/C22H19ClN2O/c1-16-8-2-7-13-21(16)26-15-22-24-19-11-5-6-12-20(19)25(22)14-17-9-3-4-10-18(17)23/h2-13H,14-15H2,1H3

InChI Key

SZLLGPFOCINXNN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04540584

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.86

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.058

Distribution Coefficient, logD

6.058

Water Solubility, LogSw

-6.10

Polar Surface Area

18.457

Acid Dissociation Constant (pKa)

22.60

Base Dissociation Constant (pKb)

4.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

5891-0037 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

CNS targets activity set (6557 compounds)

Human GPCR Annotated Library (5539 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

References: we are preparing a list of scientific research reports with 5891-0037 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5891-0037?
Check Price and Availability of 5891-0037, 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 5891-0037 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5891-0037
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5891-0037
  • 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 5891-0037 available by request