8005-6285 Screening compound: 4-[(E)-{[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]imino}methyl]-5-methylbenzene-1,3-diol

8005-6285 Screening compound: 4-[(E)-{[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]imino}methyl]-5-methylbenzene-1,3-diol
8005-6285 Screening compound: 4-[(E)-{[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]imino}methyl]-5-methylbenzene-1,3-diol alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-6285
4-[(E)-{[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]imino}methyl]-5-methylbenzene-1,3-diol

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

8005-6285

Molecular Formula

C21H14Cl2N2O3 (C21 H14 Cl2 N2 O3)

Compound Name

4-[(E)-{[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]imino}methyl]-5-methylbenzene-1,3-diol

IUPAC name

4-[(E)-{[2-(23-dichlorophenyl)-13-benzoxazol-5-yl]imino}methyl]-5-methylbenzene-13-diol

SMILES

Cc1cc(O)cc(O)c1/C=N/c(cc1)cc2c1oc(-c1cccc(Cl)c1Cl)n2

InChI

InChI=1S/C21H14Cl2N2O3/c1-11-7-13(26)9-18(27)15(11)10-24-12-5-6-19-17(8-12)25-21(28-19)14-3-2-4-16(22)20(14)23/h2-10,26-27H,1H3

InChI Key

BLDOPJLCYWWTOD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00821007

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.26

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.484

Distribution Coefficient, logD

5.450

Water Solubility, LogSw

-5.61

Polar Surface Area

59.341

Acid Dissociation Constant (pKa)

8.49

Base Dissociation Constant (pKb)

3.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

8005-6285 in Drug Discovery

Included in Screening Libraries

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

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8005-6285 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-6285?
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What is the minimum amount of 8005-6285 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-6285
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-6285
  • 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 8005-6285 available by request