8012-9858 Screening compound: 3-[(4-tert-butylphenoxy)methyl]-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

8012-9858 Screening compound: 3-[(4-tert-butylphenoxy)methyl]-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
8012-9858 Screening compound: 3-[(4-tert-butylphenoxy)methyl]-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-9858
3-[(4-tert-butylphenoxy)methyl]-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

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

8012-9858

Molecular Formula

C21H21ClN4OS (C21 H21 ClN4 OS)

Compound Name

3-[(4-tert-butylphenoxy)methyl]-6-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

IUPAC name

3-[(4-tert-butylphenoxy)methyl]-6-(4-chlorophenyl)-7H-[124]triazolo[34-b][134]thiadiazine

SMILES

CC(C)(C)c(cc1)ccc1OCc1nnc2SCC(c(cc3)ccc3Cl)=Nn12

InChI

InChI=1S/C21H21ClN4OS/c1-21(2,3)15-6-10-17(11-7-15)27-12-19-23-24-20-26(19)25-18(13-28-20)14-4-8-16(22)9-5-14/h4-11H,12-13H2,1-3H3

InChI Key

UGLCBRNFHHQKNM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408130

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.94

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.802

Distribution Coefficient, logD

5.637

Water Solubility, LogSw

-6.24

Polar Surface Area

42.433

Acid Dissociation Constant (pKa)

19.07

Base Dissociation Constant (pKb)

7.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

8012-9858 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 8012-9858 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-9858?
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What is the minimum amount of 8012-9858 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-9858
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-9858
  • 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 8012-9858 available by request