4551-0471 Screening compound: 3-(3,4-dichlorophenyl)-3-hydroxy-1-phenyl-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-1-ium

4551-0471 Screening compound: 3-(3,4-dichlorophenyl)-3-hydroxy-1-phenyl-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-1-ium
4551-0471 Screening compound: 3-(3,4-dichlorophenyl)-3-hydroxy-1-phenyl-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 4551-0471
3-(3,4-dichlorophenyl)-3-hydroxy-1-phenyl-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-1-ium

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

4551-0471

Molecular Formula

C20H21Cl2N2O (C20 H21 Cl2 N2 O)

Compound Name

3-(3,4-dichlorophenyl)-3-hydroxy-1-phenyl-2,5,6,7,8,9-hexahydro-3H-imidazo[1,2-a]azepin-1-ium

IUPAC name

3-(34-dichlorophenyl)-3-hydroxy-1-phenyl-2H3H5H6H7H8H9H-1lambda5-imidazo[12-a]azepin-1-ylium

SMILES

OC(C1)(c(cc2)cc(Cl)c2Cl)N(CCCCC2)C2=[N+]1c1ccccc1

InChI

InChI=1S/C20H21Cl2N2O/c21-17-11-10-15(13-18(17)22)20(25)14-23(16-7-3-1-4-8-16)19-9-5-2-6-12-24(19)20/h1,3-4,7-8,10-11,13,25H,2,5-6,9,12,14H2/q+1/t20-/m0/s1

InChI Key

DUDFNBDZDDTYJU-FQEVSTJZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

Br-

Molecular Weight

376.31

Hydrogen Bond Acceptors Count

1.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.326

Distribution Coefficient, logD

5.326

Water Solubility, LogSw

-5.63

Polar Surface Area

23.142

Acid Dissociation Constant (pKa)

14.32

Base Dissociation Constant (pKb)

-10.13

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

4551-0471 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4551-0471 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4551-0471?
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What is the minimum amount of 4551-0471 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4551-0471
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4551-0471
  • 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 4551-0471 available by request