3681-3693 Screening compound: 2-[(2E)-3-(6-bromo-2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamido]benzoic acid

3681-3693 Screening compound: 2-[(2E)-3-(6-bromo-2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamido]benzoic acid
3681-3693 Screening compound: 2-[(2E)-3-(6-bromo-2H-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamido]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-3693
2-[(2E)-3-(6-bromo-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

3681-3693

Molecular Formula

C18H11BrN2O5 (C18 H11 BrN2 O5)

Compound Name

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

IUPAC name

2-[(2E)-3-(6-bromo-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)c1Br

InChI

InChI=1S/C18H11BrN2O5/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

MDCVJSTUGFDXJJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02374330

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.2

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

3.994

Distribution Coefficient, logD

-0.423

Water Solubility, LogSw

-4.18

Polar Surface Area

85.212

Acid Dissociation Constant (pKa)

2.98

Base Dissociation Constant (pKb)

-3.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.60

3681-3693 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 3681-3693 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3681-3693?
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What is the minimum amount of 3681-3693 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-3693
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-3693
  • 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 3681-3693 available by request