C437-0298 Screening compound: 5-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-2-(4-methoxyphenyl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate

C437-0298 Screening compound: 5-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-2-(4-methoxyphenyl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate
C437-0298 Screening compound: 5-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-2-(4-methoxyphenyl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound C437-0298
5-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-2-(4-methoxyphenyl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate

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

C437-0298

Molecular Formula

C17H15N5O6 (C17 H15 N5 O6)

Compound Name

5-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-2-(4-methoxyphenyl)-4-nitro-2H-1,2,3-triazol-1-ium-1-olate

IUPAC name

5-{[(2H-13-benzodioxol-5-yl)methyl]amino}-2-(4-methoxyphenyl)-4-nitro-2H-123-triazol-1-ium-1-olate

SMILES

COc(cc1)ccc1-n(nc1[N+]([O-])=O)[n+]([O-])c1NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C17H15N5O6/c1-26-13-5-3-12(4-6-13)20-19-17(22(24)25)16(21(20)23)18-9-11-2-7-14-15(8-11)28-10-27-14/h2-8,18H,9-10H2,1H3

InChI Key

ZFCKGGZZVGDQEZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14758039

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.34

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

2.461

Distribution Coefficient, logD

2.461

Water Solubility, LogSw

-2.79

Polar Surface Area

102.065

Acid Dissociation Constant (pKa)

14.78

Base Dissociation Constant (pKb)

-2.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

C437-0298 in Drug Discovery

Included in Screening Libraries

Human Receptors Annotated Library (5376 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C437-0298 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C437-0298?
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What is the minimum amount of C437-0298 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C437-0298
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C437-0298
  • 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 C437-0298 available by request