8012-7023 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline

8012-7023 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
8012-7023 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-7023
1-(2,3-dihydro-1,4-benzodioxin-6-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

8012-7023

Molecular Formula

C21H25NO4 (C21 H25 NO4)

Compound Name

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline

IUPAC name

1-(23-dihydro-14-benzodioxin-6-yl)-67-diethoxy-1234-tetrahydroisoquinoline

SMILES

CCOc1cc(CCNC2c(cc3)cc4c3OCCO4)c2cc1OCC

InChI

InChI=1S/C21H25NO4/c1-3-23-19-11-14-7-8-22-21(16(14)13-20(19)24-4-2)15-5-6-17-18(12-15)26-10-9-25-17/h5-6,11-13,21-22H,3-4,7-10H2,1-2H3/t21-/m0/s1

InChI Key

ILVHNIUNVYILPX-NRFANRHFSA-N

MDL Number (MFCD)

MFCD03034799

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

355.43

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

1.546

Distribution Coefficient, logD

-1.826

Water Solubility, LogSw

-1.88

Polar Surface Area

42.402

Acid Dissociation Constant (pKa)

24.13

Base Dissociation Constant (pKb)

10.77

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.86

8012-7023 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8012-7023 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-7023?
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What is the minimum amount of 8012-7023 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-7023
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-7023
  • 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 8012-7023 available by request