3681-3700 Screening compound: 2-[(2E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamido]benzoic acid

3681-3700 Screening compound: 2-[(2E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamido]benzoic acid
3681-3700 Screening compound: 2-[(2E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamido]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-3700
2-[(2E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamido]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

3681-3700

Molecular Formula

C21H13N3O6 (C21 H13 N3 O6)

Compound Name

2-[(2E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamido]benzoic acid

IUPAC name

2-[(2E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamido]benzoic acid

SMILES

N#C/C(/C(Nc(cccc1)c1C(O)=O)=O)=C\c1ccc(-c(cccc2)c2[N+]([O-])=O)o1

InChI

InChI=1S/C21H13N3O6/c22-12-13(20(25)23-17-7-3-1-5-15(17)21(26)27)11-14-9-10-19(30-14)16-6-2-4-8-18(16)24(28)29/h1-11H,(H,23,25)(H,26,27)

InChI Key

VFAOJDWGKZWWES-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02927959

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.35

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.412

Distribution Coefficient, logD

-0.005

Water Solubility, LogSw

-4.37

Polar Surface Area

108.747

Acid Dissociation Constant (pKa)

2.98

Base Dissociation Constant (pKb)

-2.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

3681-3700 in Drug Discovery

Included in Screening Libraries

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 3681-3700 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3681-3700?
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What is the minimum amount of 3681-3700 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-3700
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-3700
  • 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 3681-3700 available by request