8017-5547 Screening compound: 5-(2H-1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1H-1,2,4-triazole

8017-5547 Screening compound: 5-(2H-1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1H-1,2,4-triazole
8017-5547 Screening compound: 5-(2H-1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-5547
5-(2H-1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1H-1,2,4-triazole

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

8017-5547

Molecular Formula

C10H8N4O5 (C10 H8 N4 O5)

Compound Name

5-(2H-1,3-benzodioxol-5-yloxy)-1-methyl-3-nitro-1H-1,2,4-triazole

IUPAC name

5-(2H-13-benzodioxol-5-yloxy)-1-methyl-3-nitro-1H-124-triazole

SMILES

Cn(c(Oc(cc1)cc2c1OCO2)n1)nc1[N+]([O-])=O

InChI

InChI=1S/C10H8N4O5/c1-13-10(11-9(12-13)14(15)16)19-6-2-3-7-8(4-6)18-5-17-7/h2-4H,5H2,1H3

InChI Key

JPFYJENBZNJCOY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06017878

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

264.2

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.391

Distribution Coefficient, logD

1.391

Water Solubility, LogSw

-2.00

Polar Surface Area

81.054

Acid Dissociation Constant (pKa)

29.46

Base Dissociation Constant (pKb)

-2.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

8017-5547 in Drug Discovery

Included in Screening Libraries

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

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 8017-5547 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-5547?
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What is the minimum amount of 8017-5547 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-5547
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-5547
  • 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 8017-5547 available by request