7494-0045 Screening compound: 2-{3-[3-(2-chlorophenoxy)propyl]-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl}acetamide

7494-0045 Screening compound: 2-{3-[3-(2-chlorophenoxy)propyl]-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl}acetamide
7494-0045 Screening compound: 2-{3-[3-(2-chlorophenoxy)propyl]-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 7494-0045
2-{3-[3-(2-chlorophenoxy)propyl]-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl}acetamide

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

7494-0045

Molecular Formula

C18H19ClN4O2 (C18 H19 ClN4 O2)

Compound Name

2-{3-[3-(2-chlorophenoxy)propyl]-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl}acetamide

IUPAC name

2-{3-[3-(2-chlorophenoxy)propyl]-2-imino-23-dihydro-1H-13-benzodiazol-1-yl}acetamide

SMILES

NC(CN(c(cccc1)c1N1CCCOc(cccc2)c2Cl)C1=N)=O

InChI

InChI=1S/C18H19ClN4O2/c19-13-6-1-4-9-16(13)25-11-5-10-22-14-7-2-3-8-15(14)23(18(22)21)12-17(20)24/h1-4,6-9,21H,5,10-12H2,(H2,20,24)

InChI Key

JOBHEINZYDEZHJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14712756

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

358.83

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.656

Distribution Coefficient, logD

2.445

Water Solubility, LogSw

-3.31

Polar Surface Area

62.725

Acid Dissociation Constant (pKa)

15.53

Base Dissociation Constant (pKb)

7.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

7494-0045 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 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 7494-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7494-0045?
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What is the minimum amount of 7494-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7494-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7494-0045
  • 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 7494-0045 available by request