8018-6806 Screening compound: 2-(4-bromo-2H-1,3-benzodioxol-5-yl)-4,4-diphenyl-2,4-dihydro-1H-3,1-benzoxazine

8018-6806 Screening compound: 2-(4-bromo-2H-1,3-benzodioxol-5-yl)-4,4-diphenyl-2,4-dihydro-1H-3,1-benzoxazine
8018-6806 Screening compound: 2-(4-bromo-2H-1,3-benzodioxol-5-yl)-4,4-diphenyl-2,4-dihydro-1H-3,1-benzoxazine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-6806
2-(4-bromo-2H-1,3-benzodioxol-5-yl)-4,4-diphenyl-2,4-dihydro-1H-3,1-benzoxazine

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

8018-6806

Molecular Formula

C27H20BrNO3 (C27 H20 BrNO3)

Compound Name

2-(4-bromo-2H-1,3-benzodioxol-5-yl)-4,4-diphenyl-2,4-dihydro-1H-3,1-benzoxazine

IUPAC name

2-(4-bromo-2H-13-benzodioxol-5-yl)-44-diphenyl-24-dihydro-1H-31-benzoxazine

SMILES

Brc1c(C2OC(c3ccccc3)(c3ccccc3)c(cccc3)c3N2)ccc2c1OCO2

InChI

InChI=1S/C27H20BrNO3/c28-24-20(15-16-23-25(24)31-17-30-23)26-29-22-14-8-7-13-21(22)27(32-26,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-16,26,29H,17H2/t26-/m0/s1

InChI Key

HMYRFBKQTVOQQO-SANMLTNESA-N

MDL Number (MFCD)

MFCD08142432

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.36

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.103

Distribution Coefficient, logD

7.103

Water Solubility, LogSw

-6.36

Polar Surface Area

36.061

Acid Dissociation Constant (pKa)

17.03

Base Dissociation Constant (pKb)

-0.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

11.10

8018-6806 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8018-6806 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-6806?
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What is the minimum amount of 8018-6806 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-6806
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-6806
  • 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 8018-6806 available by request