4142-0947 Screening compound: 4-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)benzoic acid

4142-0947 Screening compound: 4-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)benzoic acid
4142-0947 Screening compound: 4-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4142-0947
4-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)benzoic acid

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

4142-0947

Molecular Formula

C17H15NO4 (C17 H15 NO4)

Compound Name

4-(3,5-dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)benzoic acid

IUPAC name

4-{35-dioxo-4-azatricyclo[5.2.2.0^{26}]undec-8-en-4-yl}benzoic acid

SMILES

OC(c(cc1)ccc1N(C(C1C(CC2)C=CC2C11)=O)C1=O)=O

InChI

InChI=1S/C17H15NO4/c19-15-13-9-1-2-10(4-3-9)14(13)16(20)18(15)12-7-5-11(6-8-12)17(21)22/h1-2,5-10,13-14H,3-4H2,(H,21,22)

InChI Key

FHRMYZNQQRXSAT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01176545

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

297.31

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.817

Distribution Coefficient, logD

-0.578

Water Solubility, LogSw

-2.10

Polar Surface Area

57.401

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

-7.52

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

35.30

References: we are preparing a list of scientific research reports with 4142-0947 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4142-0947?
Check Price and Availability of 4142-0947, 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 4142-0947 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4142-0947
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4142-0947
  • 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 4142-0947 available by request