8006-8544 Screening compound: 2-(3-bromophenyl)-1-(4-methoxybenzoyl)-1H,2H,3H,3aH-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

8006-8544 Screening compound: 2-(3-bromophenyl)-1-(4-methoxybenzoyl)-1H,2H,3H,3aH-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
8006-8544 Screening compound: 2-(3-bromophenyl)-1-(4-methoxybenzoyl)-1H,2H,3H,3aH-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-8544
2-(3-bromophenyl)-1-(4-methoxybenzoyl)-1H,2H,3H,3aH-pyrrolo[1,2-a]quinoline-3,3-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

8006-8544

Molecular Formula

C28H20BrN3O2 (C28 H20 BrN3 O2)

Compound Name

2-(3-bromophenyl)-1-(4-methoxybenzoyl)-1H,2H,3H,3aH-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

IUPAC name

(1S2S3aR)-2-(3-bromophenyl)-1-(4-methoxybenzoyl)-1H2H3H3aH-pyrrolo[12-a]quinoline-33-dicarbonitrile

SMILES

COc(cc1)ccc1C([C@H]([C@H]1c2cccc(Br)c2)N2c(cccc3)c3C=C[C@@H]2C1(C#N)C#N)=O

InChI

InChI=1S/C28H20BrN3O2/c1-34-22-12-9-19(10-13-22)27(33)26-25(20-6-4-7-21(29)15-20)28(16-30,17-31)24-14-11-18-5-2-3-8-23(18)32(24)26/h2-15,24-26H,1H3/t24-,25+,26-/m0/s1

InChI Key

ZUVLWCQARMCGPA-NXCFDTQHSA-N

MDL Number (MFCD)

MFCD00827029

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

510.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.823

Distribution Coefficient, logD

5.696

Water Solubility, LogSw

-5.62

Polar Surface Area

57.355

Acid Dissociation Constant (pKa)

7.87

Base Dissociation Constant (pKb)

-8.93

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

17.90

8006-8544 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8006-8544 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-8544?
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What is the minimum amount of 8006-8544 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-8544
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-8544
  • 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 8006-8544 available by request