8012-4529 Screening compound: 2-(1,3-benzodioxol-5-yl)-6-bromo-3-nitro-2H-chromen-8-yl methyl ether

8012-4529 Screening compound: 2-(1,3-benzodioxol-5-yl)-6-bromo-3-nitro-2H-chromen-8-yl methyl ether
8012-4529 Screening compound: 2-(1,3-benzodioxol-5-yl)-6-bromo-3-nitro-2H-chromen-8-yl methyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-4529
2-(1,3-benzodioxol-5-yl)-6-bromo-3-nitro-2H-chromen-8-yl methyl ether

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

8012-4529

Molecular Formula

C17H12BrNO6 (C17 H12 BrNO6)

Compound Name

2-(1,3-benzodioxol-5-yl)-6-bromo-3-nitro-2H-chromen-8-yl methyl ether

IUPAC name

2-(2H-13-benzodioxol-5-yl)-6-bromo-8-methoxy-3-nitro-2H-chromene

SMILES

COc1c2OC(c(cc3)cc4c3OCO4)C([N+]([O-])=O)=Cc2cc(Br)c1

InChI

InChI=1S/C17H12BrNO6/c1-22-15-7-11(18)4-10-5-12(19(20)21)16(25-17(10)15)9-2-3-13-14(6-9)24-8-23-13/h2-7,16H,8H2,1H3/t16-/m1/s1

InChI Key

FFBIMURSPRZQKM-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD02934984

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.19

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.629

Distribution Coefficient, logD

4.629

Water Solubility, LogSw

-4.59

Polar Surface Area

65.109

Acid Dissociation Constant (pKa)

20.16

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

17.65

8012-4529 in Drug Discovery

Included in Screening Libraries

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

Opportunistic Pathogens of Immunocompromised Hosts Annotated Library (1773 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8012-4529 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-4529?
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What is the minimum amount of 8012-4529 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-4529
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-4529
  • 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 8012-4529 available by request