8007-8814 Screening compound: (E)-N-(2-benzoyl-4-chlorophenyl)-1-(6-nitro-2H-1,3-benzodioxol-5-yl)methanimine

8007-8814 Screening compound: (E)-N-(2-benzoyl-4-chlorophenyl)-1-(6-nitro-2H-1,3-benzodioxol-5-yl)methanimine
8007-8814 Screening compound: (E)-N-(2-benzoyl-4-chlorophenyl)-1-(6-nitro-2H-1,3-benzodioxol-5-yl)methanimine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8007-8814
(E)-N-(2-benzoyl-4-chlorophenyl)-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

8007-8814

Molecular Formula

C21H13ClN2O5 (C21 H13 ClN2 O5)

Compound Name

(E)-N-(2-benzoyl-4-chlorophenyl)-1-(6-nitro-2H-1,3-benzodioxol-5-yl)methanimine

IUPAC name

(E)-N-(2-benzoyl-4-chlorophenyl)-1-(6-nitro-2H-13-benzodioxol-5-yl)methanimine

SMILES

[O-][N+](c1c(/C=N/c(ccc(Cl)c2)c2C(c2ccccc2)=O)cc2OCOc2c1)=O

InChI

InChI=1S/C21H13ClN2O5/c22-15-6-7-17(16(9-15)21(25)13-4-2-1-3-5-13)23-11-14-8-19-20(29-12-28-19)10-18(14)24(26)27/h1-11H,12H2

InChI Key

YHVOOFZLJOBHHQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00555987

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.8

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.752

Distribution Coefficient, logD

4.752

Water Solubility, LogSw

-5.02

Polar Surface Area

71.331

Acid Dissociation Constant (pKa)

38.32

Base Dissociation Constant (pKb)

-0.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

8007-8814 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 8007-8814 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8007-8814?
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What is the minimum amount of 8007-8814 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8007-8814
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8007-8814
  • 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 8007-8814 available by request