8017-3695 Screening compound: 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

8017-3695 Screening compound: 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
8017-3695 Screening compound: 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-3695
2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

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

8017-3695

Molecular Formula

C17H16BrNO2 (C17 H16 BrNO2)

Compound Name

2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

IUPAC name

2-[(6-bromo-2H-13-benzodioxol-5-yl)methyl]-1234-tetrahydroisoquinoline

SMILES

Brc1c(CN(CC2)Cc3c2cccc3)cc2OCOc2c1

InChI

InChI=1S/C17H16BrNO2/c18-15-8-17-16(20-11-21-17)7-14(15)10-19-6-5-12-3-1-2-4-13(12)9-19/h1-4,7-8H,5-6,9-11H2

InChI Key

JFIGFXACRXMEMM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06016250

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

346.22

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.259

Distribution Coefficient, logD

3.319

Water Solubility, LogSw

-4.26

Polar Surface Area

20.748

Acid Dissociation Constant (pKa)

25.50

Base Dissociation Constant (pKb)

8.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.41

8017-3695 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Antiviral Annotated Library (21441 compounds)

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

CNS BBB Library (22607 compounds)

CNS Targets (44014 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Nervous system
  • Nervous system

References: we are preparing a list of scientific research reports with 8017-3695 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-3695?
Check Price and Availability of 8017-3695, 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 8017-3695 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-3695
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-3695
  • 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 8017-3695 available by request