5549-6090 Screening compound: (3E)-3-[2-(4-chlorophenyl)-2-oxoethylidene]-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-one

5549-6090 Screening compound: (3E)-3-[2-(4-chlorophenyl)-2-oxoethylidene]-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-one
5549-6090 Screening compound: (3E)-3-[2-(4-chlorophenyl)-2-oxoethylidene]-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5549-6090
(3E)-3-[2-(4-chlorophenyl)-2-oxoethylidene]-7-nitro-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

5549-6090

Molecular Formula

C16H9ClN2O5 (C16 H9 ClN2 O5)

Compound Name

(3E)-3-[2-(4-chlorophenyl)-2-oxoethylidene]-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-one

IUPAC name

(3E)-3-[2-(4-chlorophenyl)-2-oxoethylidene]-7-nitro-34-dihydro-2H-14-benzoxazin-2-one

SMILES

[O-][N+](c(cc1)cc(OC2=O)c1N/C2=C/C(c(cc1)ccc1Cl)=O)=O

InChI

InChI=1S/C16H9ClN2O5/c17-10-3-1-9(2-4-10)14(20)8-13-16(21)24-15-7-11(19(22)23)5-6-12(15)18-13/h1-8,18H

InChI Key

JMUROTBPYCAULL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02039884

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.71

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.878

Distribution Coefficient, logD

3.782

Water Solubility, LogSw

-4.63

Polar Surface Area

78.776

Acid Dissociation Constant (pKa)

8.00

Base Dissociation Constant (pKb)

-2.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

5549-6090 in Drug Discovery

Included in Screening Libraries

DGK Inhibitors Library (10558 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 5549-6090 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5549-6090?
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What is the minimum amount of 5549-6090 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5549-6090
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5549-6090
  • 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 5549-6090 available by request