00CS-0023 Screening compound: 4-cyano-3-fluorophenyl 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate

00CS-0023 Screening compound: 4-cyano-3-fluorophenyl 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
00CS-0023 Screening compound: 4-cyano-3-fluorophenyl 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 00CS-0023
4-cyano-3-fluorophenyl 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate

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

00CS-0023

Molecular Formula

C22H22BF2NO4 (C22 H22 BF2 NO4)

Compound Name

4-cyano-3-fluorophenyl 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate

IUPAC name

4-cyano-3-fluorophenyl 2-fluoro-4-(5-pentyl-132-dioxaborinan-2-yl)benzoate

SMILES

CCCCCC1COB(c(cc2)cc(F)c2C(Oc(cc2)cc(F)c2C#N)=O)OC1

InChI

InChI=1S/C22H22BF2NO4/c1-2-3-4-5-15-13-28-23(29-14-15)17-7-9-19(21(25)10-17)22(27)30-18-8-6-16(12-26)20(24)11-18/h6-11,15H,2-5,13-14H2,1H3

InChI Key

IIYLSBVANMOTIK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00804711

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.23

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.340

Distribution Coefficient, logD

6.340

Water Solubility, LogSw

-5.59

Polar Surface Area

53.315

Acid Dissociation Constant (pKa)

25.97

Base Dissociation Constant (pKb)

-10.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

References: we are preparing a list of scientific research reports with 00CS-0023 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 00CS-0023?
Check Price and Availability of 00CS-0023, 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 00CS-0023 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 00CS-0023
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 00CS-0023
  • 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 00CS-0023 available by request