8002-4445 Screening compound: 6-amino-2-benzyl-8-(4-nitrophenyl)-1,2,3,7,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile

8002-4445 Screening compound: 6-amino-2-benzyl-8-(4-nitrophenyl)-1,2,3,7,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile
8002-4445 Screening compound: 6-amino-2-benzyl-8-(4-nitrophenyl)-1,2,3,7,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8002-4445
6-amino-2-benzyl-8-(4-nitrophenyl)-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

8002-4445

Molecular Formula

C25H20N6O2 (C25 H20 N6 O2)

Compound Name

6-amino-2-benzyl-8-(4-nitrophenyl)-1,2,3,7,8,8a-hexahydroisoquinoline-5,7,7-tricarbonitrile

IUPAC name

6-amino-2-benzyl-8-(4-nitrophenyl)-123788a-hexahydroisoquinoline-577-tricarbonitrile

SMILES

NC(C(C(C1C2=CCN(Cc3ccccc3)C1)c(cc1)ccc1[N+]([O-])=O)(C#N)C#N)=C2C#N

InChI

InChI=1S/C25H20N6O2/c26-12-21-20-10-11-30(13-17-4-2-1-3-5-17)14-22(20)23(25(15-27,16-28)24(21)29)18-6-8-19(9-7-18)31(32)33/h1-10,22-23H,11,13-14,29H2

InChI Key

UYJATSFXZGLALP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03066098

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.405

Distribution Coefficient, logD

3.405

Water Solubility, LogSw

-3.55

Polar Surface Area

109.211

Acid Dissociation Constant (pKa)

10.71

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

24.00

References: we are preparing a list of scientific research reports with 8002-4445 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8002-4445?
Check Price and Availability of 8002-4445, 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 8002-4445 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8002-4445
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8002-4445
  • 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 8002-4445 available by request