3772-6873 Screening compound: 3-{[2-(phenylcarbamoyl)phenoxy]methyl}-289-trioxa-5lambda5-aza-1-boratricyclo[3.3.3.0^{15}]undecan-5-ylium-1-uide

3772-6873 Screening compound: 3-{[2-(phenylcarbamoyl)phenoxy]methyl}-289-trioxa-5lambda5-aza-1-boratricyclo[3.3.3.0^{15}]undecan-5-ylium-1-uide
3772-6873 Screening compound: 3-{[2-(phenylcarbamoyl)phenoxy]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 3772-6873
3-{[2-(phenylcarbamoyl)phenoxy]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

3772-6873

Molecular Formula

C20H23BN2O5 (C20 H23 BN2 O5)

Compound Name

3-{[2-(phenylcarbamoyl)phenoxy]methyl}-289-trioxa-5lambda5-aza-1-boratricyclo[3.3.3.0^{15}]undecan-5-ylium-1-uide

IUPAC name

3-{[2-(phenylcarbamoyl)phenoxy]methyl}-289-trioxa-5lambda5-aza-1-boratricyclo[3.3.3.0^{15}]undecan-5-ylium-1-uide

SMILES

O=C(c(cccc1)c1OCC1O[B-]2(OCC3)OCC[N+]23C1)Nc1ccccc1

InChI

InChI=1S/C20H23BN2O5/c24-20(22-16-6-2-1-3-7-16)18-8-4-5-9-19(18)25-15-17-14-23-10-12-26-21(23,28-17)27-13-11-23/h1-9,17H,10-15H2,(H,22,24)/t17-,21?,23?/m1/s1

InChI Key

KSEVDTSPHJQIQI-OXYBSBDGSA-N

MDL Number (MFCD)

MFCD02928345

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.22

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.981

Distribution Coefficient, logD

1.980

Water Solubility, LogSw

-2.90

Polar Surface Area

55.237

Acid Dissociation Constant (pKa)

9.93

Base Dissociation Constant (pKb)

-1.26

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

References: we are preparing a list of scientific research reports with 3772-6873 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3772-6873?
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What is the minimum amount of 3772-6873 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3772-6873
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3772-6873
  • 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 3772-6873 available by request