8008-3642 Screening compound: 5-amino-6-cyano-4-methyl-2,2-diphenyl-2H-1,3,2-benzoxazaborinin-3-ium-2-uide

8008-3642 Screening compound: 5-amino-6-cyano-4-methyl-2,2-diphenyl-2H-1,3,2-benzoxazaborinin-3-ium-2-uide
8008-3642 Screening compound: 5-amino-6-cyano-4-methyl-2,2-diphenyl-2H-1,3,2-benzoxazaborinin-3-ium-2-uide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-3642
5-amino-6-cyano-4-methyl-2,2-diphenyl-2H-1,3,2-benzoxazaborinin-3-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

8008-3642

Molecular Formula

C21H17BN3O (C21 H17 BN3 O)

Compound Name

5-amino-6-cyano-4-methyl-2,2-diphenyl-2H-1,3,2-benzoxazaborinin-3-ium-2-uide

IUPAC name

5-amino-6-cyano-4-methyl-22-diphenyl-2H-132-benzoxazaborinin-3-ium-2-uide

SMILES

CC1=[NH+][B-](c2ccccc2)(c2ccccc2)Oc(cc2)c1c(N)c2C#N

InChI

InChI=1S/C21H18BN3O/c1-15-20-19(13-12-16(14-23)21(20)24)26-22(25-15,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-13,25H,24H2,1H3

InChI Key

ACKUARDRUJXAJR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01306098

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

338.2

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.935

Distribution Coefficient, logD

4.935

Water Solubility, LogSw

-4.93

Polar Surface Area

54.507

Acid Dissociation Constant (pKa)

18.53

Base Dissociation Constant (pKb)

2.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

References: we are preparing a list of scientific research reports with 8008-3642 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-3642?
Check Price and Availability of 8008-3642, 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 8008-3642 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-3642
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-3642
  • 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 8008-3642 available by request