2226-0458 Screening compound: 2-(3-butyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1-(4-chlorophenyl)ethan-1-ol

2226-0458 Screening compound: 2-(3-butyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1-(4-chlorophenyl)ethan-1-ol
2226-0458 Screening compound: 2-(3-butyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1-(4-chlorophenyl)ethan-1-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound 2226-0458
2-(3-butyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1-(4-chlorophenyl)ethan-1-ol

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

2226-0458

Molecular Formula

C19H22ClN3O (C19 H22 ClN3 O)

Compound Name

2-(3-butyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1-(4-chlorophenyl)ethan-1-ol

IUPAC name

n/a

SMILES

CCCCN(c(cccc1)c1N1CC(c(cc2)ccc2Cl)O)C1=N

InChI

InChI=1S/C19H22ClN3O/c1-2-3-12-22-16-6-4-5-7-17(16)23(19(22)21)13-18(24)14-8-10-15(20)11-9-14/h4-11,18,21,24H,2-3,12-13H2,1H3/t18-/m0/s1

InChI Key

NVBRUDUQVFCLRC-SFHVURJKSA-N

MDL Number (MFCD)

MFCD01136050

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

343.86

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.279

Distribution Coefficient, logD

4.149

Water Solubility, LogSw

-4.48

Polar Surface Area

37.985

Acid Dissociation Constant (pKa)

14.50

Base Dissociation Constant (pKb)

6.94

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.60

2226-0458 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Cardiovascular Library (22201 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:
  • Cardiovascular

References: we are preparing a list of scientific research reports with 2226-0458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2226-0458?
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What is the minimum amount of 2226-0458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2226-0458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2226-0458
  • 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 2226-0458 available by request