3357-0549 Screening compound: (E)-1-(2H-1,3-benzodioxol-5-yl)-N-{1-[(2-chlorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}methanimine

3357-0549 Screening compound: (E)-1-(2H-1,3-benzodioxol-5-yl)-N-{1-[(2-chlorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}methanimine
3357-0549 Screening compound: (E)-1-(2H-1,3-benzodioxol-5-yl)-N-{1-[(2-chlorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}methanimine alternative view

Chemical Structure Depiction of ChemDiv screening compound 3357-0549
(E)-1-(2H-1,3-benzodioxol-5-yl)-N-{1-[(2-chlorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}methanimine

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

3357-0549

Molecular Formula

C22H16ClN3O2 (C22 H16 ClN3 O2)

Compound Name

(E)-1-(2H-1,3-benzodioxol-5-yl)-N-{1-[(2-chlorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}methanimine

IUPAC name

(E)-1-(2H-13-benzodioxol-5-yl)-N-{1-[(2-chlorophenyl)methyl]-1H-13-benzodiazol-2-yl}methanimine

SMILES

Clc1c(Cn2c(/N=C/c(cc3)cc4c3OCO4)nc3c2cccc3)cccc1

InChI

InChI=1S/C22H16ClN3O2/c23-17-6-2-1-5-16(17)13-26-19-8-4-3-7-18(19)25-22(26)24-12-15-9-10-20-21(11-15)28-14-27-20/h1-12H,13-14H2

InChI Key

DWWPELLRJFBBSM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01239071

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.84

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.754

Distribution Coefficient, logD

5.754

Water Solubility, LogSw

-6.28

Polar Surface Area

37.317

Acid Dissociation Constant (pKa)

22.97

Base Dissociation Constant (pKb)

2.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

3357-0549 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3357-0549 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3357-0549?
Check Price and Availability of 3357-0549, 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 3357-0549 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3357-0549
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3357-0549
  • 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 3357-0549 available by request