2722-0091 Screening compound: 3-chloro-5-(2-methylphenyl)-2-(thiophen-2-yl)-1-benzoxepine

2722-0091 Screening compound: 3-chloro-5-(2-methylphenyl)-2-(thiophen-2-yl)-1-benzoxepine
2722-0091 Screening compound: 3-chloro-5-(2-methylphenyl)-2-(thiophen-2-yl)-1-benzoxepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 2722-0091
3-chloro-5-(2-methylphenyl)-2-(thiophen-2-yl)-1-benzoxepine

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

2722-0091

Molecular Formula

C21H15ClOS (C21 H15 ClOS)

Compound Name

3-chloro-5-(2-methylphenyl)-2-(thiophen-2-yl)-1-benzoxepine

IUPAC name

3-chloro-5-(2-methylphenyl)-2-(thiophen-2-yl)-1-benzoxepine

SMILES

Cc(cccc1)c1C1=CC(Cl)=C(c2cccs2)Oc2c1cccc2

InChI

InChI=1S/C21H15ClOS/c1-14-7-2-3-8-15(14)17-13-18(22)21(20-11-6-12-24-20)23-19-10-5-4-9-16(17)19/h2-13H,1H3

InChI Key

UJAPNSSIIDYOIB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00840091

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.87

Hydrogen Bond Acceptors Count

1.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

1

Partition Coefficient, logP

6.345

Distribution Coefficient, logD

6.345

Water Solubility, LogSw

-6.34

Polar Surface Area

8.209

Acid Dissociation Constant (pKa)

27.36

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

2722-0091 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiparasite Library (23996 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 2722-0091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2722-0091?
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What is the minimum amount of 2722-0091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2722-0091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2722-0091
  • 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 2722-0091 available by request