8019-6452 Screening compound: 1-(bromomethyl)-4-isothiocyanatobenzene

8019-6452 Screening compound: 1-(bromomethyl)-4-isothiocyanatobenzene
8019-6452 Screening compound: 1-(bromomethyl)-4-isothiocyanatobenzene alternative view

Chemical Structure Depiction of ChemDiv screening compound 8019-6452
1-(bromomethyl)-4-isothiocyanatobenzene

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

8019-6452

Molecular Formula

C8H6BrNS (C8 H6 BrNS)

Compound Name

1-(bromomethyl)-4-isothiocyanatobenzene

IUPAC name

1-(bromomethyl)-4-isothiocyanatobenzene

SMILES

S=C=Nc1ccc(CBr)cc1

InChI

InChI=1S/C8H6BrNS/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H,5H2

InChI Key

NSQGUALFBVTBHL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08702661

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

228.11

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

1

Partition Coefficient, logP

3.857

Distribution Coefficient, logD

3.857

Water Solubility, LogSw

-4.18

Polar Surface Area

8.949

Acid Dissociation Constant (pKa)

26.15

Base Dissociation Constant (pKb)

-2.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

8019-6452 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 8019-6452 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8019-6452?
Check Price and Availability of 8019-6452, 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 8019-6452 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8019-6452
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8019-6452
  • 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 8019-6452 available by request