8012-6979 Screening compound: ethyl 3,5,6-trichloro-4-{[3,5-di(tert-butyl)-4-hydroxyphenyl]sulfanyl}-2-pyridinecarboxylate

8012-6979 Screening compound: ethyl 3,5,6-trichloro-4-{[3,5-di(tert-butyl)-4-hydroxyphenyl]sulfanyl}-2-pyridinecarboxylate
8012-6979 Screening compound: ethyl 3,5,6-trichloro-4-{[3,5-di(tert-butyl)-4-hydroxyphenyl]sulfanyl}-2-pyridinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-6979
ethyl 3,5,6-trichloro-4-{[3,5-di(tert-butyl)-4-hydroxyphenyl]sulfanyl}-2-pyridinecarboxylate

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

8012-6979

Molecular Formula

C22H26Cl3NO3S (C22 H26 Cl3 NO3 S)

Compound Name

ethyl 3,5,6-trichloro-4-{[3,5-di(tert-butyl)-4-hydroxyphenyl]sulfanyl}-2-pyridinecarboxylate

IUPAC name

ethyl 356-trichloro-4-[(35-di-tert-butyl-4-hydroxyphenyl)sulfanyl]pyridine-2-carboxylate

SMILES

CCOC(c(nc(c(Cl)c1Sc(cc2C(C)(C)C)cc(C(C)(C)C)c2O)Cl)c1Cl)=O

InChI

InChI=1S/C22H26Cl3NO3S/c1-8-29-20(28)16-14(23)18(15(24)19(25)26-16)30-11-9-12(21(2,3)4)17(27)13(10-11)22(5,6)7/h9-10,27H,8H2,1-7H3

InChI Key

VEAKGYYIOGQIQD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03034764

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.88

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.603

Distribution Coefficient, logD

7.603

Water Solubility, LogSw

-6.00

Polar Surface Area

46.223

Acid Dissociation Constant (pKa)

10.63

Base Dissociation Constant (pKb)

-4.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.46

8012-6979 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8012-6979 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-6979?
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What is the minimum amount of 8012-6979 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-6979
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-6979
  • 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 8012-6979 available by request