8012-8747 Screening compound: 1-[3-bromo-5-methoxy-4-(2-propynyloxy)phenyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline

8012-8747 Screening compound: 1-[3-bromo-5-methoxy-4-(2-propynyloxy)phenyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
8012-8747 Screening compound: 1-[3-bromo-5-methoxy-4-(2-propynyloxy)phenyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-8747
1-[3-bromo-5-methoxy-4-(2-propynyloxy)phenyl]-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

8012-8747

Molecular Formula

C23H26BrNO4 (C23 H26 BrNO4)

Compound Name

1-[3-bromo-5-methoxy-4-(2-propynyloxy)phenyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline

IUPAC name

1-[3-bromo-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-67-diethoxy-1234-tetrahydroisoquinoline

SMILES

CCOc1cc(CCNC2c(cc3OC)cc(Br)c3OCC#C)c2cc1OCC

InChI

InChI=1S/C23H26BrNO4/c1-5-10-29-23-18(24)11-16(13-21(23)26-4)22-17-14-20(28-7-3)19(27-6-2)12-15(17)8-9-25-22/h1,11-14,22,25H,6-10H2,2-4H3/t22-/m0/s1

InChI Key

QGWLRKFYBIJAGV-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD03308384

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

460.37

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.186

Distribution Coefficient, logD

-0.186

Water Solubility, LogSw

-3.31

Polar Surface Area

41.800

Acid Dissociation Constant (pKa)

23.74

Base Dissociation Constant (pKb)

10.77

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.13

8012-8747 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8012-8747 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-8747?
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What is the minimum amount of 8012-8747 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-8747
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-8747
  • 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 8012-8747 available by request