S553-0443 Screening compound: 1-[2-(2H-1,3-benzodioxol-5-yl)-2-hydroxyethyl]-1H-1,2,3-triazole-4-carboxylic acid

S553-0443 Screening compound: 1-[2-(2H-1,3-benzodioxol-5-yl)-2-hydroxyethyl]-1H-1,2,3-triazole-4-carboxylic acid
S553-0443 Screening compound: 1-[2-(2H-1,3-benzodioxol-5-yl)-2-hydroxyethyl]-1H-1,2,3-triazole-4-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound S553-0443
1-[2-(2H-1,3-benzodioxol-5-yl)-2-hydroxyethyl]-1H-1,2,3-triazole-4-carboxylic acid

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

S553-0443

Molecular Formula

C12H11N3O5 (C12 H11 N3 O5)

Compound Name

1-[2-(2H-1,3-benzodioxol-5-yl)-2-hydroxyethyl]-1H-1,2,3-triazole-4-carboxylic acid

IUPAC name

1-[2-(2H-13-benzodioxol-5-yl)-2-hydroxyethyl]-1H-123-triazole-4-carboxylic acid

SMILES

OC(Cn1nnc(C(O)=O)c1)c(cc1)cc2c1OCO2

InChI

InChI=1S/C12H11N3O5/c16-9(5-15-4-8(12(17)18)13-14-15)7-1-2-10-11(3-7)20-6-19-10/h1-4,9,16H,5-6H2,(H,17,18)/t9-/m0/s1

InChI Key

YIRFGWPBRTWPDC-VIFPVBQESA-N

MDL Number (MFCD)

MFCD25952438

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

277.24

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.020

Distribution Coefficient, logD

-4.366

Water Solubility, LogSw

-1.33

Polar Surface Area

88.427

Acid Dissociation Constant (pKa)

3.01

Base Dissociation Constant (pKb)

-3.56

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

S553-0443 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Antiviral Library (67538 compounds)

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

RNA-Protein Interaction Inhibitors Library (1986 compounds)

Soluble Diversity Library (15920 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Antiviral
  • Infections
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with S553-0443 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S553-0443?
Check Price and Availability of S553-0443, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S553-0443 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S553-0443
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S553-0443
  • 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 S553-0443 available by request