8004-6109 Screening compound: 2-[5-(4-bromophenyl)-2-furyl]-4,4-diphenyl-1,4-dihydro-2H-3,1-benzoxazine

8004-6109 Screening compound: 2-[5-(4-bromophenyl)-2-furyl]-4,4-diphenyl-1,4-dihydro-2H-3,1-benzoxazine
8004-6109 Screening compound: 2-[5-(4-bromophenyl)-2-furyl]-4,4-diphenyl-1,4-dihydro-2H-3,1-benzoxazine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-6109
2-[5-(4-bromophenyl)-2-furyl]-4,4-diphenyl-1,4-dihydro-2H-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

8004-6109

Molecular Formula

C30H22BrNO2 (C30 H22 BrNO2)

Compound Name

2-[5-(4-bromophenyl)-2-furyl]-4,4-diphenyl-1,4-dihydro-2H-3,1-benzoxazine

IUPAC name

2-[5-(4-bromophenyl)furan-2-yl]-44-diphenyl-24-dihydro-1H-31-benzoxazine

SMILES

Brc(cc1)ccc1-c1ccc(C2OC(c3ccccc3)(c3ccccc3)c(cccc3)c3N2)o1

InChI

InChI=1S/C30H22BrNO2/c31-24-17-15-21(16-18-24)27-19-20-28(33-27)29-32-26-14-8-7-13-25(26)30(34-29,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-20,29,32H/t29-/m0/s1

InChI Key

ISSYTSDDHGZQEC-LJAQVGFWSA-N

MDL Number (MFCD)

MFCD00746179

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

508.41

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

8.485

Distribution Coefficient, logD

8.485

Water Solubility, LogSw

-6.53

Polar Surface Area

27.661

Acid Dissociation Constant (pKa)

18.05

Base Dissociation Constant (pKb)

-2.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

6.67

8004-6109 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8004-6109 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-6109?
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What is the minimum amount of 8004-6109 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-6109
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-6109
  • 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 8004-6109 available by request