T640-0172 Screening compound: 1-(2H-1,3-benzodioxol-5-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

T640-0172 Screening compound: 1-(2H-1,3-benzodioxol-5-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
T640-0172 Screening compound: 1-(2H-1,3-benzodioxol-5-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound T640-0172
1-(2H-1,3-benzodioxol-5-yl)-5-methyl-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

T640-0172

Molecular Formula

C11H9N3O4 (C11 H9 N3 O4)

Compound Name

1-(2H-1,3-benzodioxol-5-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

IUPAC name

1-(2H-13-benzodioxol-5-yl)-5-methyl-1H-123-triazole-4-carboxylic acid

SMILES

Cc1c(C(O)=O)nnn1-c(cc1)cc2c1OCO2

InChI

InChI=1S/C11H9N3O4/c1-6-10(11(15)16)12-13-14(6)7-2-3-8-9(4-7)18-5-17-8/h2-4H,5H2,1H3,(H,15,16)

InChI Key

OOBITTXDOOFFAZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD11540078

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

247.21

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.789

Distribution Coefficient, logD

-5.379

Water Solubility, LogSw

-1.55

Polar Surface Area

72.605

Acid Dissociation Constant (pKa)

1.23

Base Dissociation Constant (pKb)

-2.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

T640-0172 in Drug Discovery

Included in Screening Libraries

Fragments Library (11262 compounds)

SmartTM Library (51161 compounds)

Soluble Diversity Library (15920 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Fragments
Agro:
  • Agro

References: we are preparing a list of scientific research reports with T640-0172 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T640-0172?
Check Price and Availability of T640-0172, 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 T640-0172 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T640-0172
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T640-0172
  • 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 T640-0172 available by request