8005-6947 Screening compound: (E)-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1-(6-nitro-2H-1,3-benzodioxol-5-yl)methanimine

8005-6947 Screening compound: (E)-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1-(6-nitro-2H-1,3-benzodioxol-5-yl)methanimine
8005-6947 Screening compound: (E)-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1-(6-nitro-2H-1,3-benzodioxol-5-yl)methanimine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-6947
(E)-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1-(6-nitro-2H-1,3-benzodioxol-5-yl)methanimine

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

8005-6947

Molecular Formula

C21H11Cl2N3O5 (C21 H11 Cl2 N3 O5)

Compound Name

(E)-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-1-(6-nitro-2H-1,3-benzodioxol-5-yl)methanimine

IUPAC name

(E)-N-[2-(34-dichlorophenyl)-13-benzoxazol-5-yl]-1-(6-nitro-2H-13-benzodioxol-5-yl)methanimine

SMILES

[O-][N+](c1c(/C=N/c(cc2)cc3c2oc(-c(cc2)cc(Cl)c2Cl)n3)cc2OCOc2c1)=O

InChI

InChI=1S/C21H11Cl2N3O5/c22-14-3-1-11(5-15(14)23)21-25-16-7-13(2-4-18(16)31-21)24-9-12-6-19-20(30-10-29-19)8-17(12)26(27)28/h1-9H,10H2

InChI Key

WZUWVJHSDKIRTA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00821565

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.24

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.836

Distribution Coefficient, logD

5.836

Water Solubility, LogSw

-6.33

Polar Surface Area

75.372

Acid Dissociation Constant (pKa)

38.32

Base Dissociation Constant (pKb)

3.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

8005-6947 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8005-6947 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-6947?
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What is the minimum amount of 8005-6947 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-6947
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-6947
  • 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 8005-6947 available by request