4627-0044 Screening compound: 5-acetyl-1-benzyl-6-methyl-2,2-diphenyl-4-(trifluoromethyl)-2,3-dihydro-1,3,2-diazaborinin-1-ium-2-uide

4627-0044 Screening compound: 5-acetyl-1-benzyl-6-methyl-2,2-diphenyl-4-(trifluoromethyl)-2,3-dihydro-1,3,2-diazaborinin-1-ium-2-uide
4627-0044 Screening compound: 5-acetyl-1-benzyl-6-methyl-2,2-diphenyl-4-(trifluoromethyl)-2,3-dihydro-1,3,2-diazaborinin-1-ium-2-uide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4627-0044
5-acetyl-1-benzyl-6-methyl-2,2-diphenyl-4-(trifluoromethyl)-2,3-dihydro-1,3,2-diazaborinin-1-ium-2-uide

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

4627-0044

Molecular Formula

C26H24BF3N2O (C26 H24 BF3 N2 O)

Compound Name

5-acetyl-1-benzyl-6-methyl-2,2-diphenyl-4-(trifluoromethyl)-2,3-dihydro-1,3,2-diazaborinin-1-ium-2-uide

IUPAC name

5-acetyl-1-benzyl-6-methyl-22-diphenyl-4-(trifluoromethyl)-23-dihydro-132-diazaborinin-1-ium-2-uide

SMILES

CC(C1=C(C(F)(F)F)N[B-](c2ccccc2)(c2ccccc2)[N+](Cc2ccccc2)=C1C)=O

InChI

InChI=1S/C26H24BF3N2O/c1-19-24(20(2)33)25(26(28,29)30)31-27(22-14-8-4-9-15-22,23-16-10-5-11-17-23)32(19)18-21-12-6-3-7-13-21/h3-17,31H,18H2,1-2H3

InChI Key

RZBKHFGQNBOKBS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00543891

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.3

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.757

Distribution Coefficient, logD

2.065

Water Solubility, LogSw

-5.75

Polar Surface Area

25.233

Acid Dissociation Constant (pKa)

2.71

Base Dissociation Constant (pKb)

-11.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.40

References: we are preparing a list of scientific research reports with 4627-0044 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4627-0044?
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What is the minimum amount of 4627-0044 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4627-0044
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4627-0044
  • 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 4627-0044 available by request