8013-1172 Screening compound: 1-({[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)-3,3-dimethyl-3,4-dihydroisoquinoline

8013-1172 Screening compound: 1-({[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)-3,3-dimethyl-3,4-dihydroisoquinoline
8013-1172 Screening compound: 1-({[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)-3,3-dimethyl-3,4-dihydroisoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-1172
1-({[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)-3,3-dimethyl-3,4-dihydroisoquinoline

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

8013-1172

Molecular Formula

C23H19F4N3S (C23 H19 F4 N3 S)

Compound Name

1-({[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)-3,3-dimethyl-3,4-dihydroisoquinoline

IUPAC name

1-({[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)-33-dimethyl-34-dihydroisoquinoline

SMILES

CC(C)(C1)N=C(CSc2nc(-c(cc3)ccc3F)cc(C(F)(F)F)n2)c2c1cccc2

InChI

InChI=1S/C23H19F4N3S/c1-22(2)12-15-5-3-4-6-17(15)19(30-22)13-31-21-28-18(11-20(29-21)23(25,26)27)14-7-9-16(24)10-8-14/h3-11H,12-13H2,1-2H3

InChI Key

GIVATPJPEDACJS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03409088

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.48

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.490

Distribution Coefficient, logD

6.381

Water Solubility, LogSw

-6.06

Polar Surface Area

24.764

Acid Dissociation Constant (pKa)

19.75

Base Dissociation Constant (pKb)

6.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

8013-1172 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8013-1172 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-1172?
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What is the minimum amount of 8013-1172 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-1172
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-1172
  • 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 8013-1172 available by request