1152-0047 Screening compound: (E)-1-(2H-1,3-benzodioxol-5-yl)-N-(4H-1,2,4-triazol-4-yl)methanimine

1152-0047 Screening compound: (E)-1-(2H-1,3-benzodioxol-5-yl)-N-(4H-1,2,4-triazol-4-yl)methanimine
1152-0047 Screening compound: (E)-1-(2H-1,3-benzodioxol-5-yl)-N-(4H-1,2,4-triazol-4-yl)methanimine alternative view

Chemical Structure Depiction of ChemDiv screening compound 1152-0047
(E)-1-(2H-1,3-benzodioxol-5-yl)-N-(4H-1,2,4-triazol-4-yl)methanimine

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

1152-0047

Molecular Formula

C10H8N4O2 (C10 H8 N4 O2)

Compound Name

(E)-1-(2H-1,3-benzodioxol-5-yl)-N-(4H-1,2,4-triazol-4-yl)methanimine

IUPAC name

(E)-1-(2H-13-benzodioxol-5-yl)-N-(4H-124-triazol-4-yl)methanimine

SMILES

C1Oc(cc(/C=N/n2cnnc2)cc2)c2O1

InChI

InChI=1S/C10H8N4O2/c1-2-9-10(16-7-15-9)3-8(1)4-13-14-5-11-12-6-14/h1-6H,7H2

InChI Key

JWJCLWJMCDPESU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00458287

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

216.2

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.685

Distribution Coefficient, logD

0.678

Water Solubility, LogSw

-1.50

Polar Surface Area

51.322

Acid Dissociation Constant (pKa)

38.32

Base Dissociation Constant (pKb)

5.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

1152-0047 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Dark Chemical Matter Library (18430 compounds)

Frequent Hitters Library (7624 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Pool

References: we are preparing a list of scientific research reports with 1152-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1152-0047?
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What is the minimum amount of 1152-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1152-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1152-0047
  • 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 1152-0047 available by request