8013-0935 Screening compound: 11-(2-bromoethyl)-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.0~2,7~]trideca-2(7),3,5-trien-8-one

8013-0935 Screening compound: 11-(2-bromoethyl)-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.0~2,7~]trideca-2(7),3,5-trien-8-one
8013-0935 Screening compound: 11-(2-bromoethyl)-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.0~2,7~]trideca-2(7),3,5-trien-8-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0935
11-(2-bromoethyl)-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.0~2,7~]trideca-2(7),3,5-trien-8-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

8013-0935

Molecular Formula

C17H18BrN3O6 (C17 H18 BrN3 O6)

Compound Name

11-(2-bromoethyl)-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.0~2,7~]trideca-2(7),3,5-trien-8-one

IUPAC name

11-(2-bromoethyl)-19-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.0^{27}]trideca-2(7)35-trien-8-one

SMILES

CC(CC(C(CN(CCBr)C1)(c(cccc2)c2C2=O)[N+]([O-])=O)C12[N+]([O-])=O)=O

InChI

InChI=1S/C17H18BrN3O6/c1-11(22)8-14-16(20(24)25)9-19(7-6-18)10-17(14,21(26)27)15(23)12-4-2-3-5-13(12)16/h2-5,14H,6-10H2,1H3

InChI Key

JOCASRDDRJGRLI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03269032

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.25

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.920

Distribution Coefficient, logD

1.920

Water Solubility, LogSw

-2.82

Polar Surface Area

94.160

Acid Dissociation Constant (pKa)

14.20

Base Dissociation Constant (pKb)

2.53

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

52.90

8013-0935 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8013-0935 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0935?
Check Price and Availability of 8013-0935, 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 8013-0935 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0935
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0935
  • 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 8013-0935 available by request