3306-0009 Screening compound: 1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl]-1-ethanone

3306-0009 Screening compound: 1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl]-1-ethanone
3306-0009 Screening compound: 1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 3306-0009
1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl]-1-ethanone

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

3306-0009

Molecular Formula

C16H18N4O3 (C16 H18 N4 O3)

Compound Name

1-[3-(3-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.0~2,6~]undec-5-en-4-yl]-1-ethanone

IUPAC name

1-[3-(3-nitrophenyl)-145-triazatricyclo[5.2.2.0^{26}]undec-5-en-4-yl]ethan-1-one

SMILES

CC(N1N=C2C(CC3)CCN3C2C1c1cccc([N+]([O-])=O)c1)=O

InChI

InChI=1S/C16H18N4O3/c1-10(21)19-15(12-3-2-4-13(9-12)20(22)23)16-14(17-19)11-5-7-18(16)8-6-11/h2-4,9,11,15-16H,5-8H2,1H3

InChI Key

QMRWUEGSQCBNKA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00748981

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

314.34

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.074

Distribution Coefficient, logD

2.074

Water Solubility, LogSw

-2.52

Polar Surface Area

62.924

Acid Dissociation Constant (pKa)

19.34

Base Dissociation Constant (pKb)

2.03

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

3306-0009 in Drug Discovery

Included in Screening Libraries

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3306-0009 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3306-0009?
Check Price and Availability of 3306-0009, 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 3306-0009 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3306-0009
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3306-0009
  • 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 3306-0009 available by request