8001-5437 Screening compound: (E)-1-(4-bromo-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine

8001-5437 Screening compound: (E)-1-(4-bromo-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
8001-5437 Screening compound: (E)-1-(4-bromo-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8001-5437
(E)-1-(4-bromo-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-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

8001-5437

Molecular Formula

C21H14BrN3O4 (C21 H14 BrN3 O4)

Compound Name

(E)-1-(4-bromo-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine

IUPAC name

(E)-1-(4-bromo-3-nitrophenyl)-N-[2-(4-methoxyphenyl)-13-benzoxazol-5-yl]methanimine

SMILES

COc(cc1)ccc1-c1nc(cc(cc2)/N=C/c(cc3)cc([N+]([O-])=O)c3Br)c2o1

InChI

InChI=1S/C21H14BrN3O4/c1-28-16-6-3-14(4-7-16)21-24-18-11-15(5-9-20(18)29-21)23-12-13-2-8-17(22)19(10-13)25(26)27/h2-12H,1H3

InChI Key

WPCUSFXGEDAKOT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00731913

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.26

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.365

Distribution Coefficient, logD

5.365

Water Solubility, LogSw

-5.57

Polar Surface Area

65.800

Acid Dissociation Constant (pKa)

33.29

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

8001-5437 in Drug Discovery

Included in Screening Libraries

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 8001-5437 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8001-5437?
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What is the minimum amount of 8001-5437 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8001-5437
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8001-5437
  • 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 8001-5437 available by request