8020-5747 Screening compound: 6-(2-bromo-1-ethynyl)-1,3-benzodioxol-4-yl methyl ether

8020-5747 Screening compound: 6-(2-bromo-1-ethynyl)-1,3-benzodioxol-4-yl methyl ether
8020-5747 Screening compound: 6-(2-bromo-1-ethynyl)-1,3-benzodioxol-4-yl methyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-5747
6-(2-bromo-1-ethynyl)-1,3-benzodioxol-4-yl methyl ether

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

8020-5747

Molecular Formula

C10H7BrO3 (C10 H7 BrO3)

Compound Name

6-(2-bromo-1-ethynyl)-1,3-benzodioxol-4-yl methyl ether

IUPAC name

6-(2-bromoethynyl)-4-methoxy-2H-13-benzodioxole

SMILES

COc1c2OCOc2cc(C#CBr)c1

InChI

InChI=1S/C10H7BrO3/c1-12-8-4-7(2-3-11)5-9-10(8)14-6-13-9/h4-5H,6H2,1H3

InChI Key

VFFOXWXOEFPGQX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD23703717

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

255.07

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.973

Distribution Coefficient, logD

2.973

Water Solubility, LogSw

-2.95

Polar Surface Area

24.669

Acid Dissociation Constant (pKa)

33.29

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

8020-5747 in Drug Discovery

Included in Screening Libraries

Crystallographic and 19F NMR fragment-libraries (624 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Opportunistic Pathogens of Immunocompromised Hosts Annotated Library (1773 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8020-5747 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-5747?
Check Price and Availability of 8020-5747, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8020-5747 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-5747
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-5747
  • 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 8020-5747 available by request