4340-2120 Screening compound: 5-[(1,3-benzodioxol-5-ylmethyl)amino]-2-phenyl-1,3-oxazol-4-yl cyanide

4340-2120 Screening compound: 5-[(1,3-benzodioxol-5-ylmethyl)amino]-2-phenyl-1,3-oxazol-4-yl cyanide
4340-2120 Screening compound: 5-[(1,3-benzodioxol-5-ylmethyl)amino]-2-phenyl-1,3-oxazol-4-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4340-2120
5-[(1,3-benzodioxol-5-ylmethyl)amino]-2-phenyl-1,3-oxazol-4-yl cyanide

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

4340-2120

Molecular Formula

C18H13N3O3 (C18 H13 N3 O3)

Compound Name

5-[(1,3-benzodioxol-5-ylmethyl)amino]-2-phenyl-1,3-oxazol-4-yl cyanide

IUPAC name

5-{[(2H-13-benzodioxol-5-yl)methyl]amino}-2-phenyl-13-oxazole-4-carbonitrile

SMILES

N#Cc1c(NCc(cc2)cc3c2OCO3)oc(-c2ccccc2)n1

InChI

InChI=1S/C18H13N3O3/c19-9-14-18(24-17(21-14)13-4-2-1-3-5-13)20-10-12-6-7-15-16(8-12)23-11-22-15/h1-8,20H,10-11H2

InChI Key

ROYLITZARZRZOD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02991536

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

319.32

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.160

Distribution Coefficient, logD

3.160

Water Solubility, LogSw

-3.23

Polar Surface Area

63.393

Acid Dissociation Constant (pKa)

16.84

Base Dissociation Constant (pKb)

-5.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.11

4340-2120 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4340-2120 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4340-2120?
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What is the minimum amount of 4340-2120 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4340-2120
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4340-2120
  • 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 4340-2120 available by request