2381-0830 Screening compound: (2E)-3-[5-(3-nitrophenyl)furan-2-yl]-2-[(E)-piperidine-1-carbonyl]prop-2-enenitrile

2381-0830 Screening compound: (2E)-3-[5-(3-nitrophenyl)furan-2-yl]-2-[(E)-piperidine-1-carbonyl]prop-2-enenitrile
2381-0830 Screening compound: (2E)-3-[5-(3-nitrophenyl)furan-2-yl]-2-[(E)-piperidine-1-carbonyl]prop-2-enenitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 2381-0830
(2E)-3-[5-(3-nitrophenyl)furan-2-yl]-2-[(E)-piperidine-1-carbonyl]prop-2-enenitrile

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

2381-0830

Molecular Formula

C19H17N3O4 (C19 H17 N3 O4)

Compound Name

(2E)-3-[5-(3-nitrophenyl)furan-2-yl]-2-[(E)-piperidine-1-carbonyl]prop-2-enenitrile

IUPAC name

(2E)-3-[5-(3-nitrophenyl)furan-2-yl]-2-[(E)-piperidine-1-carbonyl]prop-2-enenitrile

SMILES

N#C/C(/C(N1CCCCC1)=O)=C\c1ccc(-c2cccc([N+]([O-])=O)c2)o1

InChI

InChI=1S/C19H17N3O4/c20-13-15(19(23)21-9-2-1-3-10-21)12-17-7-8-18(26-17)14-5-4-6-16(11-14)22(24)25/h4-8,11-12H,1-3,9-10H2

InChI Key

CETDLJFZMGMQLP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01056426

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

351.36

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.780

Distribution Coefficient, logD

3.780

Water Solubility, LogSw

-4.01

Polar Surface Area

74.894

Acid Dissociation Constant (pKa)

28.03

Base Dissociation Constant (pKb)

-0.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.30

2381-0830 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 2381-0830 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2381-0830?
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What is the minimum amount of 2381-0830 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2381-0830
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2381-0830
  • 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 2381-0830 available by request