8005-2628 Screening compound: 2-acetyl-6-amino-8-(3-chlorophenyl)-1,2,3,7,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile

8005-2628 Screening compound: 2-acetyl-6-amino-8-(3-chlorophenyl)-1,2,3,7,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile
8005-2628 Screening compound: 2-acetyl-6-amino-8-(3-chlorophenyl)-1,2,3,7,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-2628
2-acetyl-6-amino-8-(3-chlorophenyl)-1,2,3,7,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile

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

8005-2628

Molecular Formula

C20H16ClN5O (C20 H16 ClN5 O)

Compound Name

2-acetyl-6-amino-8-(3-chlorophenyl)-1,2,3,7,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile

IUPAC name

2-acetyl-6-amino-8-(3-chlorophenyl)-123788a-hexahydroisoquinoline-577-tricarbonitrile

SMILES

CC(N(CC1C(C2(C#N)C#N)c3cccc(Cl)c3)CC=C1C(C#N)=C2N)=O

InChI

InChI=1S/C20H16ClN5O/c1-12(27)26-6-5-15-16(8-22)19(25)20(10-23,11-24)18(17(15)9-26)13-3-2-4-14(21)7-13/h2-5,7,17-18H,6,9,25H2,1H3

InChI Key

KLMBDPUGTJDZFB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00747903

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

377.83

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.258

Distribution Coefficient, logD

2.258

Water Solubility, LogSw

-3.16

Polar Surface Area

89.484

Acid Dissociation Constant (pKa)

10.86

Base Dissociation Constant (pKb)

-2.81

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

30.00

8005-2628 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 8005-2628 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-2628?
Check Price and Availability of 8005-2628, 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 8005-2628 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-2628
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-2628
  • 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 8005-2628 available by request