8013-9849 Screening compound: 4-(1H-1,2,3-benzotriazol-1-yl)-5-(4-bromophenoxy)-2-cyanophenyl cyanide

8013-9849 Screening compound: 4-(1H-1,2,3-benzotriazol-1-yl)-5-(4-bromophenoxy)-2-cyanophenyl cyanide
8013-9849 Screening compound: 4-(1H-1,2,3-benzotriazol-1-yl)-5-(4-bromophenoxy)-2-cyanophenyl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-9849
4-(1H-1,2,3-benzotriazol-1-yl)-5-(4-bromophenoxy)-2-cyanophenyl cyanide

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

8013-9849

Molecular Formula

C20H10BrN5O (C20 H10 BrN5 O)

Compound Name

4-(1H-1,2,3-benzotriazol-1-yl)-5-(4-bromophenoxy)-2-cyanophenyl cyanide

IUPAC name

4-(1H-123-benzotriazol-1-yl)-5-(4-bromophenoxy)benzene-12-dicarbonitrile

SMILES

N#Cc(c(C#N)c1)cc(-n2nnc3c2cccc3)c1Oc(cc1)ccc1Br

InChI

InChI=1S/C20H10BrN5O/c21-15-5-7-16(8-6-15)27-20-10-14(12-23)13(11-22)9-19(20)26-18-4-2-1-3-17(18)24-25-26/h1-10H

InChI Key

CHMIEVOHDFCVSB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03196151

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.24

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.752

Distribution Coefficient, logD

4.752

Water Solubility, LogSw

-4.87

Polar Surface Area

66.447

Acid Dissociation Constant (pKa)

14.00

Base Dissociation Constant (pKb)

2.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

References: we are preparing a list of scientific research reports with 8013-9849 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-9849?
Check Price and Availability of 8013-9849, 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 8013-9849 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-9849
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-9849
  • 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 8013-9849 available by request