5161-0089 Screening compound: 2-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-oxoethyl tetrahydro-1(2H)-pyridinecarbodithioate

5161-0089 Screening compound: 2-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-oxoethyl tetrahydro-1(2H)-pyridinecarbodithioate
5161-0089 Screening compound: 2-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-oxoethyl tetrahydro-1(2H)-pyridinecarbodithioate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5161-0089
2-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-oxoethyl tetrahydro-1(2H)-pyridinecarbodithioate

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

5161-0089

Molecular Formula

C22H24N2OS2 (C22 H24 N2 OS2)

Compound Name

2-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-oxoethyl tetrahydro-1(2H)-pyridinecarbodithioate

IUPAC name

2-{2-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3571214-hexaen-2-yl}-2-oxoethyl piperidine-1-carbodithioate

SMILES

O=C(CSC(N1CCCCC1)=S)N(c1c(CC2)cccc1)c1c2cccc1

InChI

InChI=1S/C22H24N2OS2/c25-21(16-27-22(26)23-14-6-1-7-15-23)24-19-10-4-2-8-17(19)12-13-18-9-3-5-11-20(18)24/h2-5,8-11H,1,6-7,12-16H2

InChI Key

IKWOHGMSHZSGAX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03287720

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.58

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.420

Distribution Coefficient, logD

5.420

Water Solubility, LogSw

-5.50

Polar Surface Area

16.765

Acid Dissociation Constant (pKa)

24.64

Base Dissociation Constant (pKb)

2.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

References: we are preparing a list of scientific research reports with 5161-0089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5161-0089?
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What is the minimum amount of 5161-0089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5161-0089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5161-0089
  • 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 5161-0089 available by request