D112-0045 Screening compound: 6,7-dimethoxy-2-[4-(trifluoromethoxy)benzenesulfonyl]-1,2,3,4-tetrahydroisoquinoline

D112-0045 Screening compound: 6,7-dimethoxy-2-[4-(trifluoromethoxy)benzenesulfonyl]-1,2,3,4-tetrahydroisoquinoline
D112-0045 Screening compound: 6,7-dimethoxy-2-[4-(trifluoromethoxy)benzenesulfonyl]-1,2,3,4-tetrahydroisoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound D112-0045
6,7-dimethoxy-2-[4-(trifluoromethoxy)benzenesulfonyl]-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

D112-0045

Molecular Formula

C18H18F3NO5S (C18 H18 F3 NO5 S)

Compound Name

6,7-dimethoxy-2-[4-(trifluoromethoxy)benzenesulfonyl]-1,2,3,4-tetrahydroisoquinoline

IUPAC name

67-dimethoxy-2-[4-(trifluoromethoxy)benzenesulfonyl]-1234-tetrahydroisoquinoline

SMILES

COc1cc(CCN(C2)S(c(cc3)ccc3OC(F)(F)F)(=O)=O)c2cc1OC

InChI

InChI=1S/C18H18F3NO5S/c1-25-16-9-12-7-8-22(11-13(12)10-17(16)26-2)28(23,24)15-5-3-14(4-6-15)27-18(19,20)21/h3-6,9-10H,7-8,11H2,1-2H3

InChI Key

QVFHAVHIZNEDAF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14811893

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.41

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.101

Distribution Coefficient, logD

4.101

Water Solubility, LogSw

-4.33

Polar Surface Area

52.809

Acid Dissociation Constant (pKa)

25.79

Base Dissociation Constant (pKb)

-4.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

D112-0045 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Anticancer Library (62698 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer

References: we are preparing a list of scientific research reports with D112-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D112-0045?
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What is the minimum amount of D112-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D112-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D112-0045
  • 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 D112-0045 available by request