3976-0289 Screening compound: (1R,3S)-6,7-bis(dimethylamino)-1,3-bis(trifluoromethyl)-1H,3H-benzo[de]isochromene-1,3-diol

3976-0289 Screening compound: (1R,3S)-6,7-bis(dimethylamino)-1,3-bis(trifluoromethyl)-1H,3H-benzo[de]isochromene-1,3-diol
3976-0289 Screening compound: (1R,3S)-6,7-bis(dimethylamino)-1,3-bis(trifluoromethyl)-1H,3H-benzo[de]isochromene-1,3-diol alternative view

Chemical Structure Depiction of ChemDiv screening compound 3976-0289
(1R,3S)-6,7-bis(dimethylamino)-1,3-bis(trifluoromethyl)-1H,3H-benzo[de]isochromene-1,3-diol

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

3976-0289

Molecular Formula

C18H18F6N2O3 (C18 H18 F6 N2 O3)

Compound Name

(1R,3S)-6,7-bis(dimethylamino)-1,3-bis(trifluoromethyl)-1H,3H-benzo[de]isochromene-1,3-diol

IUPAC name

(2S4R)-810-bis(dimethylamino)-24-bis(trifluoromethyl)-3-oxatricyclo[7.3.1.0^{513}]trideca-1(13)57911-pentaene-24-diol

SMILES

CN(C)c1c(c(N(C)C)ccc2[C@@](C(F)(F)F)(O)O[C@@]3(C(F)(F)F)O)c2c3cc1

InChI

InChI=1S/C18H18F6N2O3/c1-25(2)11-7-5-9-13-10(6-8-12(14(11)13)26(3)4)16(28,18(22,23)24)29-15(9,27)17(19,20)21/h5-8,27-28H,1-4H3/t15-,16+

InChI Key

SXCCOVAVNCTXKR-IYBDPMFKSA-N

MDL Number (MFCD)

MFCD01857480

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.34

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.299

Distribution Coefficient, logD

4.292

Water Solubility, LogSw

-4.58

Polar Surface Area

45.097

Acid Dissociation Constant (pKa)

10.53

Base Dissociation Constant (pKb)

5.57

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

44.40

References: we are preparing a list of scientific research reports with 3976-0289 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3976-0289?
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What is the minimum amount of 3976-0289 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3976-0289
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3976-0289
  • 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 3976-0289 available by request