8017-7679 Screening compound: 2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1H-1,2,4-triazol-1-yl]-1-morpholino-1-ethanone

8017-7679 Screening compound: 2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1H-1,2,4-triazol-1-yl]-1-morpholino-1-ethanone
8017-7679 Screening compound: 2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1H-1,2,4-triazol-1-yl]-1-morpholino-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-7679
2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1H-1,2,4-triazol-1-yl]-1-morpholino-1-ethanone

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

8017-7679

Molecular Formula

C15H15N5O7 (C15 H15 N5 O7)

Compound Name

2-[5-(1,3-benzodioxol-5-yloxy)-3-nitro-1H-1,2,4-triazol-1-yl]-1-morpholino-1-ethanone

IUPAC name

2-[5-(2H-13-benzodioxol-5-yloxy)-3-nitro-1H-124-triazol-1-yl]-1-(morpholin-4-yl)ethan-1-one

SMILES

[O-][N+](c1nn(CC(N2CCOCC2)=O)c(Oc(cc2)cc3c2OCO3)n1)=O

InChI

InChI=1S/C15H15N5O7/c21-13(18-3-5-24-6-4-18)8-19-15(16-14(17-19)20(22)23)27-10-1-2-11-12(7-10)26-9-25-11/h1-2,7H,3-6,8-9H2

InChI Key

HRJUVMRDQVFKHM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06618035

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

377.31

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

0.389

Distribution Coefficient, logD

0.389

Water Solubility, LogSw

-1.90

Polar Surface Area

104.798

Acid Dissociation Constant (pKa)

21.41

Base Dissociation Constant (pKb)

-0.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

8017-7679 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 8017-7679 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-7679?
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What is the minimum amount of 8017-7679 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-7679
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-7679
  • 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 8017-7679 available by request