5463-0002 Screening compound: 1-acetyl-2-(4-nitrophenyl)-2,4-dihydro-1H-3,1-benzoxazin-4-one

5463-0002 Screening compound: 1-acetyl-2-(4-nitrophenyl)-2,4-dihydro-1H-3,1-benzoxazin-4-one
5463-0002 Screening compound: 1-acetyl-2-(4-nitrophenyl)-2,4-dihydro-1H-3,1-benzoxazin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5463-0002
1-acetyl-2-(4-nitrophenyl)-2,4-dihydro-1H-3,1-benzoxazin-4-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

5463-0002

Molecular Formula

C16H12N2O5 (C16 H12 N2 O5)

Compound Name

1-acetyl-2-(4-nitrophenyl)-2,4-dihydro-1H-3,1-benzoxazin-4-one

IUPAC name

1-acetyl-2-(4-nitrophenyl)-24-dihydro-1H-31-benzoxazin-4-one

SMILES

CC(N(C(c(cc1)ccc1[N+]([O-])=O)O1)c(cccc2)c2C1=O)=O

InChI

InChI=1S/C16H12N2O5/c1-10(19)17-14-5-3-2-4-13(14)16(20)23-15(17)11-6-8-12(9-7-11)18(21)22/h2-9,15H,1H3/t15-/m0/s1

InChI Key

USQALIUOSHNUBF-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD03298511

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

312.28

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.438

Distribution Coefficient, logD

2.438

Water Solubility, LogSw

-2.84

Polar Surface Area

69.597

Acid Dissociation Constant (pKa)

22.47

Base Dissociation Constant (pKb)

-8.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

12.50

5463-0002 in Drug Discovery

Included in Screening Libraries

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

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 5463-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5463-0002?
Check Price and Availability of 5463-0002, 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 5463-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5463-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5463-0002
  • 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 5463-0002 available by request