5794-0847 Screening compound: (Z)-[(2E)-but-2-en-1-ylidene][(1E)-1-(4-fluorophenyl)-1-(hydroxyimino)propan-2-yl]oxidoazanium

5794-0847 Screening compound: (Z)-[(2E)-but-2-en-1-ylidene][(1E)-1-(4-fluorophenyl)-1-(hydroxyimino)propan-2-yl]oxidoazanium
5794-0847 Screening compound: (Z)-[(2E)-but-2-en-1-ylidene][(1E)-1-(4-fluorophenyl)-1-(hydroxyimino)propan-2-yl]oxidoazanium alternative view

Chemical Structure Depiction of ChemDiv screening compound 5794-0847
(Z)-[(2E)-but-2-en-1-ylidene][(1E)-1-(4-fluorophenyl)-1-(hydroxyimino)propan-2-yl]oxidoazanium

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

5794-0847

Molecular Formula

C13H15FN2O2 (C13 H15 FN2 O2)

Compound Name

(Z)-[(2E)-but-2-en-1-ylidene][(1E)-1-(4-fluorophenyl)-1-(hydroxyimino)propan-2-yl]oxidoazanium

IUPAC name

(Z)-[(2E)-but-2-en-1-ylidene][(1E)-1-(4-fluorophenyl)-1-(hydroxyimino)propan-2-yl]oxidoazanium

SMILES

CC(/C(/c(cc1)ccc1F)=N/O)/[N+](/[O-])=C/C=C/C

InChI

InChI=1S/C13H15FN2O2/c1-3-4-9-16(18)10(2)13(15-17)11-5-7-12(14)8-6-11/h3-10,17H,1-2H3/b4-3?,15-13?,16-9-/t10-/m0/s1

InChI Key

OEIQCWWCUVZCJZ-XCABUHBTSA-N

MDL Number (MFCD)

MFCD07840726

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

250.27

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.765

Distribution Coefficient, logD

2.765

Water Solubility, LogSw

-2.92

Polar Surface Area

51.002

Acid Dissociation Constant (pKa)

11.22

Base Dissociation Constant (pKb)

-2.21

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.10

5794-0847 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5794-0847 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5794-0847?
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What is the minimum amount of 5794-0847 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5794-0847
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5794-0847
  • 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 5794-0847 available by request