D644-0016 Screening compound: 1-[3-hydroxy-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]-2-(2-methoxyphenoxy)ethan-1-one

D644-0016 Screening compound: 1-[3-hydroxy-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]-2-(2-methoxyphenoxy)ethan-1-one
D644-0016 Screening compound: 1-[3-hydroxy-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]-2-(2-methoxyphenoxy)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D644-0016
1-[3-hydroxy-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]-2-(2-methoxyphenoxy)ethan-1-one

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

D644-0016

Molecular Formula

C17H19F3N2O4 (C17 H19 F3 N2 O4)

Compound Name

1-[3-hydroxy-3-(trifluoromethyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]-2-(2-methoxyphenoxy)ethan-1-one

IUPAC name

1-[3-hydroxy-3-(trifluoromethyl)-33a4567-hexahydro-2H-indazol-2-yl]-2-(2-methoxyphenoxy)ethan-1-one

SMILES

COc(cccc1)c1OCC(N1N=C(CCCC2)C2C1(C(F)(F)F)O)=O

InChI

InChI=1S/C17H19F3N2O4/c1-25-13-8-4-5-9-14(13)26-10-15(23)22-16(24,17(18,19)20)11-6-2-3-7-12(11)21-22/h4-5,8-9,11,24H,2-3,6-7,10H2,1H3

InChI Key

RVKZDUPQWHODRE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02766263

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

372.34

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.609

Distribution Coefficient, logD

2.609

Water Solubility, LogSw

-2.69

Polar Surface Area

57.610

Acid Dissociation Constant (pKa)

12.26

Base Dissociation Constant (pKb)

4.54

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.90

References: we are preparing a list of scientific research reports with D644-0016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D644-0016?
Check Price and Availability of D644-0016, 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 D644-0016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D644-0016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D644-0016
  • 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 D644-0016 available by request