5311-0218 Screening compound: 2-{[(2E)-3-oxo-2H,3H,5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-2-ylidene]methyl}phenyl 2-chlorobenzoate

5311-0218 Screening compound: 2-{[(2E)-3-oxo-2H,3H,5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-2-ylidene]methyl}phenyl 2-chlorobenzoate
5311-0218 Screening compound: 2-{[(2E)-3-oxo-2H,3H,5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-2-ylidene]methyl}phenyl 2-chlorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5311-0218
2-{[(2E)-3-oxo-2H,3H,5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-2-ylidene]methyl}phenyl 2-chlorobenzoate

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

5311-0218

Molecular Formula

C22H19ClN2O3 (C22 H19 ClN2 O3)

Compound Name

2-{[(2E)-3-oxo-2H,3H,5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-2-ylidene]methyl}phenyl 2-chlorobenzoate

IUPAC name

2-{[(2E)-3-oxo-2H3H5H6H7H8H9H-imidazo[12-a]azepin-2-ylidene]methyl}phenyl 2-chlorobenzoate

SMILES

O=C(c(cccc1)c1Cl)Oc1c(/C=C2/N=C(CCCCC3)N3C2=O)cccc1

InChI

InChI=1S/C22H19ClN2O3/c23-17-10-5-4-9-16(17)22(27)28-19-11-6-3-8-15(19)14-18-21(26)25-13-7-1-2-12-20(25)24-18/h3-6,8-11,14H,1-2,7,12-13H2

InChI Key

MAHZLOHYKPTJPX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03448844

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.86

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.421

Distribution Coefficient, logD

4.421

Water Solubility, LogSw

-4.65

Polar Surface Area

47.374

Acid Dissociation Constant (pKa)

21.21

Base Dissociation Constant (pKb)

2.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

5311-0218 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 5311-0218 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5311-0218?
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What is the minimum amount of 5311-0218 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5311-0218
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5311-0218
  • 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 5311-0218 available by request