8006-8612 Screening compound: 2-(3-bromophenyl)-3-(2,2-dimethylpropanoyl)-1H,2H,3H,10bH-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

8006-8612 Screening compound: 2-(3-bromophenyl)-3-(2,2-dimethylpropanoyl)-1H,2H,3H,10bH-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
8006-8612 Screening compound: 2-(3-bromophenyl)-3-(2,2-dimethylpropanoyl)-1H,2H,3H,10bH-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-8612
2-(3-bromophenyl)-3-(2,2-dimethylpropanoyl)-1H,2H,3H,10bH-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

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

8006-8612

Molecular Formula

C25H22BrN3O (C25 H22 BrN3 O)

Compound Name

2-(3-bromophenyl)-3-(2,2-dimethylpropanoyl)-1H,2H,3H,10bH-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

IUPAC name

(2R3R10bS)-2-(3-bromophenyl)-3-(22-dimethylpropanoyl)-1H2H3H10bH-pyrrolo[21-a]isoquinoline-11-dicarbonitrile

SMILES

CC(C)(C)C([C@H]([C@H](C([C@@H]12)(C#N)C#N)c3cccc(Br)c3)N1C=Cc1c2cccc1)=O

InChI

InChI=1S/C25H22BrN3O/c1-24(2,3)23(30)21-20(17-8-6-9-18(26)13-17)25(14-27,15-28)22-19-10-5-4-7-16(19)11-12-29(21)22/h4-13,20-22H,1-3H3/t20-,21+,22+/m1/s1

InChI Key

LDQBVVGRMCQWCB-FSSWDIPSSA-N

MDL Number (MFCD)

MFCD00827087

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.37

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.255

Distribution Coefficient, logD

4.680

Water Solubility, LogSw

-5.11

Polar Surface Area

50.056

Acid Dissociation Constant (pKa)

6.96

Base Dissociation Constant (pKb)

-8.15

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

32.00

8006-8612 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

Autophagy-Targeted Library (4564 compounds)

Akt-Targeted Library (14764 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Agro:
  • Agro
  • Agro
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8006-8612 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-8612?
Check Price and Availability of 8006-8612, 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 8006-8612 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-8612
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-8612
  • 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 8006-8612 available by request