6646-0113 Screening compound: 1-(3,4-dihydroxyphenyl)-2-{[1-(4-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}ethan-1-one

6646-0113 Screening compound: 1-(3,4-dihydroxyphenyl)-2-{[1-(4-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}ethan-1-one
6646-0113 Screening compound: 1-(3,4-dihydroxyphenyl)-2-{[1-(4-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 6646-0113
1-(3,4-dihydroxyphenyl)-2-{[1-(4-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}ethan-1-one

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

6646-0113

Molecular Formula

C16H14N4O3S (C16 H14 N4 O3 S)

Compound Name

1-(3,4-dihydroxyphenyl)-2-{[1-(4-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}ethan-1-one

IUPAC name

1-(34-dihydroxyphenyl)-2-{[1-(4-methylphenyl)-1H-1234-tetrazol-5-yl]sulfanyl}ethan-1-one

SMILES

Cc(cc1)ccc1-n1nnnc1SCC(c(cc1)cc(O)c1O)=O

InChI

InChI=1S/C16H14N4O3S/c1-10-2-5-12(6-3-10)20-16(17-18-19-20)24-9-15(23)11-4-7-13(21)14(22)8-11/h2-8,21-22H,9H2,1H3

InChI Key

MVIWFFDPSPYDKQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03820078

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

342.38

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.777

Distribution Coefficient, logD

2.594

Water Solubility, LogSw

-2.90

Polar Surface Area

86.232

Acid Dissociation Constant (pKa)

7.68

Base Dissociation Constant (pKb)

-2.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

6646-0113 in Drug Discovery

Included in Screening Libraries

Human Phosphatases Annotated Library (206 compounds)

Carbonic Anhydrase II Library (4939 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 6646-0113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6646-0113?
Check Price and Availability of 6646-0113, 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 6646-0113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6646-0113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6646-0113
  • 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 6646-0113 available by request