8006-1897 Screening compound: 4-[(E)-[(1,2-dihydroacenaphthylen-5-yl)imino]methyl]phenyl 4-bromobenzoate

8006-1897 Screening compound: 4-[(E)-[(1,2-dihydroacenaphthylen-5-yl)imino]methyl]phenyl 4-bromobenzoate
8006-1897 Screening compound: 4-[(E)-[(1,2-dihydroacenaphthylen-5-yl)imino]methyl]phenyl 4-bromobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-1897
4-[(E)-[(1,2-dihydroacenaphthylen-5-yl)imino]methyl]phenyl 4-bromobenzoate

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

8006-1897

Molecular Formula

C26H18BrNO2 (C26 H18 BrNO2)

Compound Name

4-[(E)-[(1,2-dihydroacenaphthylen-5-yl)imino]methyl]phenyl 4-bromobenzoate

IUPAC name

4-[(E)-[(12-dihydroacenaphthylen-5-yl)imino]methyl]phenyl 4-bromobenzoate

SMILES

O=C(c(cc1)ccc1Br)Oc1ccc(/C=N/c2ccc(CC3)c4c3cccc24)cc1

InChI

InChI=1S/C26H18BrNO2/c27-21-11-8-20(9-12-21)26(29)30-22-13-4-17(5-14-22)16-28-24-15-10-19-7-6-18-2-1-3-23(24)25(18)19/h1-5,8-16H,6-7H2

InChI Key

OFKBHBMKIABKHM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00823843

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.34

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

7.142

Distribution Coefficient, logD

7.141

Water Solubility, LogSw

-6.69

Polar Surface Area

28.061

Acid Dissociation Constant (pKa)

26.84

Base Dissociation Constant (pKb)

4.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.70

8006-1897 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8006-1897 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-1897?
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What is the minimum amount of 8006-1897 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-1897
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-1897
  • 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 8006-1897 available by request