8013-5094 Screening compound: 3-benzyl-1,5-dinitro-9-(2-oxo-2-phenylethyl)-3-azabicyclo[3.3.1]non-7-en-6-one

8013-5094 Screening compound: 3-benzyl-1,5-dinitro-9-(2-oxo-2-phenylethyl)-3-azabicyclo[3.3.1]non-7-en-6-one
8013-5094 Screening compound: 3-benzyl-1,5-dinitro-9-(2-oxo-2-phenylethyl)-3-azabicyclo[3.3.1]non-7-en-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-5094
3-benzyl-1,5-dinitro-9-(2-oxo-2-phenylethyl)-3-azabicyclo[3.3.1]non-7-en-6-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

8013-5094

Molecular Formula

C23H21N3O6 (C23 H21 N3 O6)

Compound Name

3-benzyl-1,5-dinitro-9-(2-oxo-2-phenylethyl)-3-azabicyclo[3.3.1]non-7-en-6-one

IUPAC name

3-benzyl-15-dinitro-9-(2-oxo-2-phenylethyl)-3-azabicyclo[3.3.1]non-7-en-6-one

SMILES

[O-][N+](C(CN(Cc1ccccc1)C1)(C(CC(c2ccccc2)=O)C11[N+]([O-])=O)C=CC1=O)=O

InChI

InChI=1S/C23H21N3O6/c27-19(18-9-5-2-6-10-18)13-20-22(25(29)30)12-11-21(28)23(20,26(31)32)16-24(15-22)14-17-7-3-1-4-8-17/h1-12,20H,13-16H2

InChI Key

QRVOIJURZDHSOJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03764474

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.44

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.869

Distribution Coefficient, logD

2.869

Water Solubility, LogSw

-3.31

Polar Surface Area

94.458

Acid Dissociation Constant (pKa)

15.72

Base Dissociation Constant (pKb)

2.92

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

30.43

References: we are preparing a list of scientific research reports with 8013-5094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-5094?
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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-5094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-5094
  • 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 8013-5094 available by request