D644-0014 Screening compound: 3-(trifluoromethyl)-2-(3,4,5-trimethoxybenzoyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-3-ol

D644-0014 Screening compound: 3-(trifluoromethyl)-2-(3,4,5-trimethoxybenzoyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-3-ol
D644-0014 Screening compound: 3-(trifluoromethyl)-2-(3,4,5-trimethoxybenzoyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-3-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound D644-0014
3-(trifluoromethyl)-2-(3,4,5-trimethoxybenzoyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-3-ol

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

D644-0014

Molecular Formula

C18H21F3N2O5 (C18 H21 F3 N2 O5)

Compound Name

3-(trifluoromethyl)-2-(3,4,5-trimethoxybenzoyl)-3,3a,4,5,6,7-hexahydro-2H-indazol-3-ol

IUPAC name

3-(trifluoromethyl)-2-(345-trimethoxybenzoyl)-33a4567-hexahydro-2H-indazol-3-ol

SMILES

COc1cc(C(N2N=C(CCCC3)C3C2(C(F)(F)F)O)=O)cc(OC)c1OC

InChI

InChI=1S/C18H21F3N2O5/c1-26-13-8-10(9-14(27-2)15(13)28-3)16(24)23-17(25,18(19,20)21)11-6-4-5-7-12(11)22-23/h8-9,11,25H,4-7H2,1-3H3

InChI Key

ZAGYMEMGJYEJHW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD12965666

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.37

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.903

Distribution Coefficient, logD

2.903

Water Solubility, LogSw

-2.97

Polar Surface Area

65.899

Acid Dissociation Constant (pKa)

11.99

Base Dissociation Constant (pKb)

1.95

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.60

D644-0014 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D644-0014 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D644-0014?
Check Price and Availability of D644-0014, 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 D644-0014 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D644-0014
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D644-0014
  • 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 D644-0014 available by request