8018-0245 Screening compound: 4-{[2-(4-chlorophenoxy)acetyl]amino}phenyl thiocyanate

8018-0245 Screening compound: 4-{[2-(4-chlorophenoxy)acetyl]amino}phenyl thiocyanate
8018-0245 Screening compound: 4-{[2-(4-chlorophenoxy)acetyl]amino}phenyl thiocyanate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-0245
4-{[2-(4-chlorophenoxy)acetyl]amino}phenyl thiocyanate

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

8018-0245

Molecular Formula

C15H11ClN2O2S (C15 H11 ClN2 O2 S)

Compound Name

4-{[2-(4-chlorophenoxy)acetyl]amino}phenyl thiocyanate

IUPAC name

2-(4-chlorophenoxy)-N-[4-(cyanosulfanyl)phenyl]acetamide

SMILES

N#CSc(cc1)ccc1NC(COc(cc1)ccc1Cl)=O

InChI

InChI=1S/C15H11ClN2O2S/c16-11-1-5-13(6-2-11)20-9-15(19)18-12-3-7-14(8-4-12)21-10-17/h1-8H,9H2,(H,18,19)

InChI Key

GABIKUSTAORNPA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00522734

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

318.78

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.878

Distribution Coefficient, logD

3.878

Water Solubility, LogSw

-4.50

Polar Surface Area

48.412

Acid Dissociation Constant (pKa)

11.82

Base Dissociation Constant (pKb)

0.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.67

8018-0245 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8018-0245 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-0245?
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What is the minimum amount of 8018-0245 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-0245
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-0245
  • 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 8018-0245 available by request