5491-0189 Screening compound: 3-[(3-methylphenoxy)methyl]-289-trioxa-5lambda5-aza-1-boratricyclo[3.3.3.0^{15}]undecan-5-ylium-1-uide

5491-0189 Screening compound: 3-[(3-methylphenoxy)methyl]-289-trioxa-5lambda5-aza-1-boratricyclo[3.3.3.0^{15}]undecan-5-ylium-1-uide
5491-0189 Screening compound: 3-[(3-methylphenoxy)methyl]-289-trioxa-5lambda5-aza-1-boratricyclo[3.3.3.0^{15}]undecan-5-ylium-1-uide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5491-0189
3-[(3-methylphenoxy)methyl]-289-trioxa-5lambda5-aza-1-boratricyclo[3.3.3.0^{15}]undecan-5-ylium-1-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

5491-0189

Molecular Formula

C14H20BNO4 (C14 H20 BNO4)

Compound Name

3-[(3-methylphenoxy)methyl]-289-trioxa-5lambda5-aza-1-boratricyclo[3.3.3.0^{15}]undecan-5-ylium-1-uide

IUPAC name

3-[(3-methylphenoxy)methyl]-289-trioxa-5lambda5-aza-1-boratricyclo[3.3.3.0^{15}]undecan-5-ylium-1-uide

SMILES

Cc1cccc(OCC2O[B-]3(OCC4)OCC[N+]34C2)c1

InChI

InChI=1S/C14H20BNO4/c1-12-3-2-4-13(9-12)17-11-14-10-16-5-7-18-15(16,20-14)19-8-6-16/h2-4,9,14H,5-8,10-11H2,1H3/t14-,15?,16?/m1/s1

InChI Key

SPXFBOXGVDKIIL-QQFBHYJXSA-N

MDL Number (MFCD)

MFCD03827474

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

277.13

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.649

Distribution Coefficient, logD

1.649

Water Solubility, LogSw

-1.79

Polar Surface Area

32.059

Acid Dissociation Constant (pKa)

26.23

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.10

References: we are preparing a list of scientific research reports with 5491-0189 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5491-0189?
Check Price and Availability of 5491-0189, 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 5491-0189 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5491-0189
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5491-0189
  • 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 5491-0189 available by request