3681-3671 Screening compound: 2-[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamido]benzoic acid

3681-3671 Screening compound: 2-[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamido]benzoic acid
3681-3671 Screening compound: 2-[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamido]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-3671
2-[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-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

3681-3671

Molecular Formula

C18H12N2O5 (C18 H12 N2 O5)

Compound Name

2-[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamido]benzoic acid

IUPAC name

2-[(2E)-3-(2H-13-benzodioxol-5-yl)-2-cyanoprop-2-enamido]benzoic acid

SMILES

N#C/C(/C(Nc(cccc1)c1C(O)=O)=O)=C\c(cc1)cc2c1OCO2

InChI

InChI=1S/C18H12N2O5/c19-9-12(7-11-5-6-15-16(8-11)25-10-24-15)17(21)20-14-4-2-1-3-13(14)18(22)23/h1-8H,10H2,(H,20,21)(H,22,23)

InChI Key

ICJQGOFWDSEVMK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02643768

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

336.3

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.630

Distribution Coefficient, logD

-0.788

Water Solubility, LogSw

-3.90

Polar Surface Area

85.212

Acid Dissociation Constant (pKa)

2.98

Base Dissociation Constant (pKb)

-2.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.60

3681-3671 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 3681-3671 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3681-3671?
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What is the minimum amount of 3681-3671 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-3671
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-3671
  • 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 3681-3671 available by request