5549-6068 Screening compound: (3E)-6-chloro-3-[(3E)-2-oxo-4-phenylbut-3-en-1-ylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one

5549-6068 Screening compound: (3E)-6-chloro-3-[(3E)-2-oxo-4-phenylbut-3-en-1-ylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one
5549-6068 Screening compound: (3E)-6-chloro-3-[(3E)-2-oxo-4-phenylbut-3-en-1-ylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5549-6068
(3E)-6-chloro-3-[(3E)-2-oxo-4-phenylbut-3-en-1-ylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one

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

5549-6068

Molecular Formula

C18H12ClNO3 (C18 H12 ClNO3)

Compound Name

(3E)-6-chloro-3-[(3E)-2-oxo-4-phenylbut-3-en-1-ylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one

IUPAC name

(3E)-6-chloro-3-[(3E)-2-oxo-4-phenylbut-3-en-1-ylidene]-34-dihydro-2H-14-benzoxazin-2-one

SMILES

O=C(/C=C/c1ccccc1)/C=C1/Nc(cc(cc2)Cl)c2OC1=O

InChI

InChI=1S/C18H12ClNO3/c19-13-7-9-17-15(10-13)20-16(18(22)23-17)11-14(21)8-6-12-4-2-1-3-5-12/h1-11,20H

InChI Key

HBVLDVCTDNNQIH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03299539

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

325.75

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.263

Distribution Coefficient, logD

4.160

Water Solubility, LogSw

-4.65

Polar Surface Area

44.903

Acid Dissociation Constant (pKa)

7.98

Base Dissociation Constant (pKb)

-1.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

5549-6068 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5549-6068 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5549-6068?
Check Price and Availability of 5549-6068, 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 5549-6068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5549-6068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5549-6068
  • 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 5549-6068 available by request