8006-8621 Screening compound: (1S,2S,3aR)-2-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile

8006-8621 Screening compound: (1S,2S,3aR)-2-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile
8006-8621 Screening compound: (1S,2S,3aR)-2-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-8621
(1S,2S,3aR)-2-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-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

8006-8621

Molecular Formula

C25H22BrN3O (C25 H22 BrN3 O)

Compound Name

(1S,2S,3aR)-2-(4-bromophenyl)-1-(2,2-dimethylpropanoyl)-1,2-dihydropyrrolo[1,2-a]quinoline-3,3(3aH)-dicarbonitrile

IUPAC name

n/a

SMILES

CC(C)(C)C([C@H]([C@H]1c(cc2)ccc2Br)N2c(cccc3)c3C=C[C@@H]2C1(C#N)C#N)=O

InChI

InChI=1S/C25H22BrN3O/c1-24(2,3)23(30)22-21(17-8-11-18(26)12-9-17)25(14-27,15-28)20-13-10-16-6-4-5-7-19(16)29(20)22/h4-13,20-22H,1-3H3/t20-,21+,22-/m0/s1

InChI Key

BAYOBGOREWWFFN-BDTNDASRSA-N

MDL Number (MFCD)

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

5.673

Distribution Coefficient, logD

5.637

Water Solubility, LogSw

-5.57

Polar Surface Area

50.083

Acid Dissociation Constant (pKa)

8.47

Base Dissociation Constant (pKb)

-8.93

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

9.00

References: we are preparing a list of scientific research reports with 8006-8621 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-8621?
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What is the minimum amount of 8006-8621 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-8621
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-8621
  • 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 8006-8621 available by request