8008-1002 Screening compound: 10-methyl-3-phenyl-2H,10H-[1,3,4]thiadiazino[3,2-a][1,3]benzimidazol-5-ium

8008-1002 Screening compound: 10-methyl-3-phenyl-2H,10H-[1,3,4]thiadiazino[3,2-a][1,3]benzimidazol-5-ium
8008-1002 Screening compound: 10-methyl-3-phenyl-2H,10H-[1,3,4]thiadiazino[3,2-a][1,3]benzimidazol-5-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-1002
10-methyl-3-phenyl-2H,10H-[1,3,4]thiadiazino[3,2-a][1,3]benzimidazol-5-ium

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

8008-1002

Molecular Formula

C16H14N3S (C16 H14 N3 S)

Compound Name

10-methyl-3-phenyl-2H,10H-[1,3,4]thiadiazino[3,2-a][1,3]benzimidazol-5-ium

IUPAC name

8-methyl-12-phenyl-10-thia-1lambda5813-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)3512-pentaen-1-ylium

SMILES

Cn(c1c2cccc1)c(SC1)[n+]2N=C1c1ccccc1

InChI

InChI=1S/C16H14N3S/c1-18-14-9-5-6-10-15(14)19-16(18)20-11-13(17-19)12-7-3-2-4-8-12/h2-10H,11H2,1H3/q+1

InChI Key

FXWJYMLMEYQWMJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01305818

Chemical and Physical Properties

Saltdata

Br-

Molecular Weight

280.37

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.938

Distribution Coefficient, logD

3.935

Water Solubility, LogSw

-3.99

Polar Surface Area

11.121

Acid Dissociation Constant (pKa)

23.50

Base Dissociation Constant (pKb)

5.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

8008-1002 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8008-1002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-1002?
Check Price and Availability of 8008-1002, 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 8008-1002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-1002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-1002
  • 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 8008-1002 available by request