4627-0047 Screening compound: 1-[(furan-2-yl)methyl]-6-methyl-2,2-diphenyl-4-(trifluoromethyl)-2,3-dihydro-1,3,2-diazaborinin-1-ium-2-uide

4627-0047 Screening compound: 1-[(furan-2-yl)methyl]-6-methyl-2,2-diphenyl-4-(trifluoromethyl)-2,3-dihydro-1,3,2-diazaborinin-1-ium-2-uide
4627-0047 Screening compound: 1-[(furan-2-yl)methyl]-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 4627-0047
1-[(furan-2-yl)methyl]-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

4627-0047

Molecular Formula

C22H20BF3N2O (C22 H20 BF3 N2 O)

Compound Name

1-[(furan-2-yl)methyl]-6-methyl-2,2-diphenyl-4-(trifluoromethyl)-2,3-dihydro-1,3,2-diazaborinin-1-ium-2-uide

IUPAC name

1-[(furan-2-yl)methyl]-6-methyl-22-diphenyl-4-(trifluoromethyl)-23-dihydro-132-diazaborinin-1-ium-2-uide

SMILES

CC(C=C(C(F)(F)F)N[B-]1(c2ccccc2)c2ccccc2)=[N+]1Cc1ccco1

InChI

InChI=1S/C22H20BF3N2O/c1-17-15-21(22(24,25)26)27-23(18-9-4-2-5-10-18,19-11-6-3-7-12-19)28(17)16-20-13-8-14-29-20/h2-15,27H,16H2,1H3

InChI Key

JNEUGTCHQASWOI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02029166

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.22

Hydrogen Bond Acceptors Count

1.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.644

Distribution Coefficient, logD

5.575

Water Solubility, LogSw

-5.99

Polar Surface Area

18.954

Acid Dissociation Constant (pKa)

6.37

Base Dissociation Constant (pKb)

-9.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

4627-0047 in Drug Discovery

Included in Screening Libraries

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4627-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4627-0047?
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What is the minimum amount of 4627-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4627-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4627-0047
  • 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 4627-0047 available by request