8012-2525 Screening compound: 5-chloro-2-{[(3-fluoro-4-methoxyphenyl)methyl]sulfanyl}-1-(1-phenylethyl)-1H-1,3-benzodiazole

8012-2525 Screening compound: 5-chloro-2-{[(3-fluoro-4-methoxyphenyl)methyl]sulfanyl}-1-(1-phenylethyl)-1H-1,3-benzodiazole
8012-2525 Screening compound: 5-chloro-2-{[(3-fluoro-4-methoxyphenyl)methyl]sulfanyl}-1-(1-phenylethyl)-1H-1,3-benzodiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-2525
5-chloro-2-{[(3-fluoro-4-methoxyphenyl)methyl]sulfanyl}-1-(1-phenylethyl)-1H-1,3-benzodiazole

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

8012-2525

Molecular Formula

C23H20ClFN2OS (C23 H20 ClFN2 OS)

Compound Name

5-chloro-2-{[(3-fluoro-4-methoxyphenyl)methyl]sulfanyl}-1-(1-phenylethyl)-1H-1,3-benzodiazole

IUPAC name

5-chloro-2-{[(3-fluoro-4-methoxyphenyl)methyl]sulfanyl}-1-(1-phenylethyl)-1H-13-benzodiazole

SMILES

CC(c1ccccc1)n1c(SCc(cc2)cc(F)c2OC)nc2c1ccc(Cl)c2

InChI

InChI=1S/C23H20ClFN2OS/c1-15(17-6-4-3-5-7-17)27-21-10-9-18(24)13-20(21)26-23(27)29-14-16-8-11-22(28-2)19(25)12-16/h3-13,15H,14H2,1-2H3/t15-/m0/s1

InChI Key

KDMWHMWIHMSLIM-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD03160819

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.94

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.627

Distribution Coefficient, logD

6.626

Water Solubility, LogSw

-6.40

Polar Surface Area

18.803

Acid Dissociation Constant (pKa)

19.83

Base Dissociation Constant (pKb)

4.47

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

17.40

8012-2525 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 8012-2525 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-2525?
Check Price and Availability of 8012-2525, 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 8012-2525 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-2525
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-2525
  • 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 8012-2525 available by request