2054-0606 Screening compound: 3-[(3-nitrophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

2054-0606 Screening compound: 3-[(3-nitrophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
2054-0606 Screening compound: 3-[(3-nitrophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 2054-0606
3-[(3-nitrophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic 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

2054-0606

Molecular Formula

C15H16N2O5 (C15 H16 N2 O5)

Compound Name

3-[(3-nitrophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

IUPAC name

3-[(3-nitrophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

SMILES

[O-][N+](c1cc(NC(C(C2CC3CC2)C3C(O)=O)=O)ccc1)=O

InChI

InChI=1S/C15H16N2O5/c18-14(16-10-2-1-3-11(7-10)17(21)22)12-8-4-5-9(6-8)13(12)15(19)20/h1-3,7-9,12-13H,4-6H2,(H,16,18)(H,19,20)

InChI Key

CARARMWAMTUKGH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01156306

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

304.3

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.173

Distribution Coefficient, logD

-0.447

Water Solubility, LogSw

-2.75

Polar Surface Area

85.964

Acid Dissociation Constant (pKa)

4.78

Base Dissociation Constant (pKb)

-0.79

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

46.70

2054-0606 in Drug Discovery

Included in Screening Libraries

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

Soluble Diversity Library (15920 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 2054-0606 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2054-0606?
Check Price and Availability of 2054-0606, 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 2054-0606 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2054-0606
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2054-0606
  • 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 2054-0606 available by request