8012-6655 Screening compound: 1-[(5-bromo-2-furyl)carbonyl]-2-phenyl-2-pyrrolidinecarbonitrile

8012-6655 Screening compound: 1-[(5-bromo-2-furyl)carbonyl]-2-phenyl-2-pyrrolidinecarbonitrile
8012-6655 Screening compound: 1-[(5-bromo-2-furyl)carbonyl]-2-phenyl-2-pyrrolidinecarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-6655
1-[(5-bromo-2-furyl)carbonyl]-2-phenyl-2-pyrrolidinecarbonitrile

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

8012-6655

Molecular Formula

C16H13BrN2O2 (C16 H13 BrN2 O2)

Compound Name

1-[(5-bromo-2-furyl)carbonyl]-2-phenyl-2-pyrrolidinecarbonitrile

IUPAC name

1-(5-bromofuran-2-carbonyl)-2-phenylpyrrolidine-2-carbonitrile

SMILES

N#CC(CCC1)(c2ccccc2)N1C(c(o1)ccc1Br)=O

InChI

InChI=1S/C16H13BrN2O2/c17-14-8-7-13(21-14)15(20)19-10-4-9-16(19,11-18)12-5-2-1-3-6-12/h1-3,5-8H,4,9-10H2/t16-/m1/s1

InChI Key

KVGVFRSNTWZISP-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD02162852

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

345.2

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.552

Distribution Coefficient, logD

3.552

Water Solubility, LogSw

-3.56

Polar Surface Area

42.852

Acid Dissociation Constant (pKa)

23.15

Base Dissociation Constant (pKb)

-8.93

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

8012-6655 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
  • Cancer
Targets:
  • Proteases
Mechanism of action:
  • PPI modulators
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8012-6655 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-6655?
Check Price and Availability of 8012-6655, 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 8012-6655 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-6655
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-6655
  • 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 8012-6655 available by request