8009-5775 Screening compound: 2-(4-methyl-3-nitrophenyl)-4-oxo-4H-3,1-benzoxazin-6-yl acetate

8009-5775 Screening compound: 2-(4-methyl-3-nitrophenyl)-4-oxo-4H-3,1-benzoxazin-6-yl acetate
8009-5775 Screening compound: 2-(4-methyl-3-nitrophenyl)-4-oxo-4H-3,1-benzoxazin-6-yl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-5775
2-(4-methyl-3-nitrophenyl)-4-oxo-4H-3,1-benzoxazin-6-yl acetate

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

8009-5775

Molecular Formula

C17H12N2O6 (C17 H12 N2 O6)

Compound Name

2-(4-methyl-3-nitrophenyl)-4-oxo-4H-3,1-benzoxazin-6-yl acetate

IUPAC name

2-(4-methyl-3-nitrophenyl)-4-oxo-4H-31-benzoxazin-6-yl acetate

SMILES

CC(Oc(cc1)cc2c1N=C(c1cc([N+]([O-])=O)c(C)cc1)OC2=O)=O

InChI

InChI=1S/C17H12N2O6/c1-9-3-4-11(7-15(9)19(22)23)16-18-14-6-5-12(24-10(2)20)8-13(14)17(21)25-16/h3-8H,1-2H3

InChI Key

FXQUADJXHNAXPH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01159224

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

340.29

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.505

Distribution Coefficient, logD

2.505

Water Solubility, LogSw

-3.06

Polar Surface Area

84.017

Acid Dissociation Constant (pKa)

22.67

Base Dissociation Constant (pKb)

-1.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

8009-5775 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8009-5775 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-5775?
Check Price and Availability of 8009-5775, 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 8009-5775 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-5775
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-5775
  • 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 8009-5775 available by request