3681-3694 Screening compound: 2-[(2E)-3-(6-chloro-2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamido]benzoic acid

3681-3694 Screening compound: 2-[(2E)-3-(6-chloro-2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamido]benzoic acid
3681-3694 Screening compound: 2-[(2E)-3-(6-chloro-2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamido]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-3694
2-[(2E)-3-(6-chloro-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

3681-3694

Molecular Formula

C18H11ClN2O5 (C18 H11 ClN2 O5)

Compound Name

2-[(2E)-3-(6-chloro-2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamido]benzoic acid

IUPAC name

2-[(2E)-3-(6-chloro-2H-13-benzodioxol-5-yl)-2-cyanoprop-2-enamido]benzoic acid

SMILES

N#C/C(/C(Nc(cccc1)c1C(O)=O)=O)=C\c(cc1OCOc1c1)c1Cl

InChI

InChI=1S/C18H11ClN2O5/c19-13-7-16-15(25-9-26-16)6-10(13)5-11(8-20)17(22)21-14-4-2-1-3-12(14)18(23)24/h1-7H,9H2,(H,21,22)(H,23,24)

InChI Key

VSCVGRHRSCCRAL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02643769

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.75

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

4.026

Distribution Coefficient, logD

-0.391

Water Solubility, LogSw

-4.27

Polar Surface Area

85.212

Acid Dissociation Constant (pKa)

2.98

Base Dissociation Constant (pKb)

-3.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.60

3681-3694 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 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 3681-3694 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3681-3694?
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What is the minimum amount of 3681-3694 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-3694
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-3694
  • 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 3681-3694 available by request