4459-0084 Screening compound: 3-(4-BROMOPHENYL)-8,9-DIMETHOXY-5,5-DIMETHYL-5H,6H-[1,2,4]TRIAZOLO[3,4-A]ISOQUINOLINE

4459-0084 Screening compound: 3-(4-BROMOPHENYL)-8,9-DIMETHOXY-5,5-DIMETHYL-5H,6H-[1,2,4]TRIAZOLO[3,4-A]ISOQUINOLINE
4459-0084 Screening compound: 3-(4-BROMOPHENYL)-8,9-DIMETHOXY-5,5-DIMETHYL-5H,6H-[1,2,4]TRIAZOLO[3,4-A]ISOQUINOLINE alternative view

Chemical Structure Depiction of ChemDiv screening compound 4459-0084
3-(4-BROMOPHENYL)-8,9-DIMETHOXY-5,5-DIMETHYL-5H,6H-[1,2,4]TRIAZOLO[3,4-A]ISOQUINOLINE

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

4459-0084

Molecular Formula

C20H20BrN3O2 (C20 H20 BrN3 O2)

Compound Name

3-(4-BROMOPHENYL)-8,9-DIMETHOXY-5,5-DIMETHYL-5H,6H-[1,2,4]TRIAZOLO[3,4-A]ISOQUINOLINE

IUPAC name

3-(4-bromophenyl)-89-dimethoxy-55-dimethyl-5H6H-[124]triazolo[34-a]isoquinoline

SMILES

CC(C)(Cc(cc1OC)c-2cc1OC)n1c2nnc1-c(cc1)ccc1Br

InChI

InChI=1S/C20H20BrN3O2/c1-20(2)11-13-9-16(25-3)17(26-4)10-15(13)19-23-22-18(24(19)20)12-5-7-14(21)8-6-12/h5-10H,11H2,1-4H3

InChI Key

SKADITUKTVFDHO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00608511

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.3

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.619

Distribution Coefficient, logD

4.619

Water Solubility, LogSw

-4.51

Polar Surface Area

39.362

Acid Dissociation Constant (pKa)

24.72

Base Dissociation Constant (pKb)

5.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

4459-0084 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4459-0084 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4459-0084?
Check Price and Availability of 4459-0084, 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 4459-0084 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4459-0084
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4459-0084
  • 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 4459-0084 available by request