8004-4777 Screening compound: 2-[(E)-{[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]imino}methyl]-6-methoxy-4-nitrophenol

8004-4777 Screening compound: 2-[(E)-{[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]imino}methyl]-6-methoxy-4-nitrophenol
8004-4777 Screening compound: 2-[(E)-{[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]imino}methyl]-6-methoxy-4-nitrophenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-4777
2-[(E)-{[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]imino}methyl]-6-methoxy-4-nitrophenol

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

8004-4777

Molecular Formula

C21H14FN3O5 (C21 H14 FN3 O5)

Compound Name

2-[(E)-{[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]imino}methyl]-6-methoxy-4-nitrophenol

IUPAC name

2-[(E)-{[2-(3-fluorophenyl)-13-benzoxazol-5-yl]imino}methyl]-6-methoxy-4-nitrophenol

SMILES

COc1cc([N+]([O-])=O)cc(/C=N/c(cc2)cc3c2oc(-c2cccc(F)c2)n3)c1O

InChI

InChI=1S/C21H14FN3O5/c1-29-19-10-16(25(27)28)8-13(20(19)26)11-23-15-5-6-18-17(9-15)24-21(30-18)12-3-2-4-14(22)7-12/h2-11,26H,1H3

InChI Key

FPGADSZAEDDUGD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00739229

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.36

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.427

Distribution Coefficient, logD

2.260

Water Solubility, LogSw

-4.47

Polar Surface Area

81.667

Acid Dissociation Constant (pKa)

5.24

Base Dissociation Constant (pKb)

3.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

8004-4777 in Drug Discovery

Included in Screening Libraries

Autophagy-Targeted Library (4564 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system

References: we are preparing a list of scientific research reports with 8004-4777 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-4777?
Check Price and Availability of 8004-4777, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8004-4777 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-4777
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-4777
  • 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 8004-4777 available by request