8012-5404 Screening compound: 2-{[1-(2H-1,3-benzodioxol-5-yl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}-1-(2-chloro-10H-phenothiazin-10-yl)ethan-1-one

8012-5404 Screening compound: 2-{[1-(2H-1,3-benzodioxol-5-yl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}-1-(2-chloro-10H-phenothiazin-10-yl)ethan-1-one
8012-5404 Screening compound: 2-{[1-(2H-1,3-benzodioxol-5-yl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}-1-(2-chloro-10H-phenothiazin-10-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5404
2-{[1-(2H-1,3-benzodioxol-5-yl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}-1-(2-chloro-10H-phenothiazin-10-yl)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

8012-5404

Molecular Formula

C22H14ClN5O3S2 (C22 H14 ClN5 O3 S2)

Compound Name

2-{[1-(2H-1,3-benzodioxol-5-yl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}-1-(2-chloro-10H-phenothiazin-10-yl)ethan-1-one

IUPAC name

2-{[1-(2H-13-benzodioxol-5-yl)-1H-1234-tetrazol-5-yl]sulfanyl}-1-(2-chloro-10H-phenothiazin-10-yl)ethan-1-one

SMILES

O=C(CSc1nnnn1-c(cc1)cc2c1OCO2)N1c(cc(cc2)Cl)c2Sc2c1cccc2

InChI

InChI=1S/C22H14ClN5O3S2/c23-13-5-8-20-16(9-13)27(15-3-1-2-4-19(15)33-20)21(29)11-32-22-24-25-26-28(22)14-6-7-17-18(10-14)31-12-30-17/h1-10H,11-12H2

InChI Key

YVYRMSSYGZBQEX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03018052

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.97

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.155

Distribution Coefficient, logD

5.155

Water Solubility, LogSw

-5.56

Polar Surface Area

70.380

Acid Dissociation Constant (pKa)

16.70

Base Dissociation Constant (pKb)

-3.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

References: we are preparing a list of scientific research reports with 8012-5404 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5404?
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What is the minimum amount of 8012-5404 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5404
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5404
  • 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 8012-5404 available by request