8012-5501 Screening compound: 1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline

8012-5501 Screening compound: 1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
8012-5501 Screening compound: 1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5501
1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-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

8012-5501

Molecular Formula

C20H23NO4 (C20 H23 NO4)

Compound Name

1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline

IUPAC name

1-(2H-13-benzodioxol-5-yl)-67-diethoxy-1234-tetrahydroisoquinoline

SMILES

CCOc1cc(CCNC2c(cc3)cc4c3OCO4)c2cc1OCC

InChI

InChI=1S/C20H23NO4/c1-3-22-18-9-13-7-8-21-20(15(13)11-19(18)23-4-2)14-5-6-16-17(10-14)25-12-24-16/h5-6,9-11,20-21H,3-4,7-8,12H2,1-2H3/t20-/m0/s1

InChI Key

MMDMTPSUPYIQCD-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD03018091

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

341.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.406

Distribution Coefficient, logD

-0.966

Water Solubility, LogSw

-2.80

Polar Surface Area

43.694

Acid Dissociation Constant (pKa)

24.13

Base Dissociation Constant (pKb)

10.77

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

8012-5501 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Antimitotic Tubulin Library (17355 compounds)

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

KRAS-Targeted Library (16000 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Cardiovascular
Targets:
  • Kinases
  • Ion Channels

References: we are preparing a list of scientific research reports with 8012-5501 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5501?
Check Price and Availability of 8012-5501, 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 8012-5501 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5501
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5501
  • 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 8012-5501 available by request