8001-7685 Screening compound: 2,2-dicyano-3-phenylcyclopropane-1-carboxamide

8001-7685 Screening compound: 2,2-dicyano-3-phenylcyclopropane-1-carboxamide
8001-7685 Screening compound: 2,2-dicyano-3-phenylcyclopropane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8001-7685
2,2-dicyano-3-phenylcyclopropane-1-carboxamide

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

8001-7685

Molecular Formula

C12H9N3O (C12 H9 N3 O)

Compound Name

2,2-dicyano-3-phenylcyclopropane-1-carboxamide

IUPAC name

(1R3S)-22-dicyano-3-phenylcyclopropane-1-carboxamide

SMILES

NC([C@@H]([C@@H]1c2ccccc2)C1(C#N)C#N)=O

InChI

InChI=1S/C12H9N3O/c13-6-12(7-14)9(10(12)11(15)16)8-4-2-1-3-5-8/h1-5,9-10H,(H2,15,16)/t9-,10-/m1/s1

InChI Key

RRTNUKSUIMWGRX-NXEZZACHSA-N

MDL Number (MFCD)

MFCD00486879

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

211.22

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.035

Distribution Coefficient, logD

1.035

Water Solubility, LogSw

-1.51

Polar Surface Area

68.661

Acid Dissociation Constant (pKa)

11.31

Base Dissociation Constant (pKb)

-3.37

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.00

8001-7685 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

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

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Pool

References: we are preparing a list of scientific research reports with 8001-7685 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8001-7685?
Check Price and Availability of 8001-7685, 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 8001-7685 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8001-7685
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8001-7685
  • 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 8001-7685 available by request