G642-1646 Screening compound: 4-[3-acetyl-2-ethyl-5-(4-nitrophenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl acetate

G642-1646 Screening compound: 4-[3-acetyl-2-ethyl-5-(4-nitrophenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl acetate
G642-1646 Screening compound: 4-[3-acetyl-2-ethyl-5-(4-nitrophenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound G642-1646
4-[3-acetyl-2-ethyl-5-(4-nitrophenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl acetate

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

G642-1646

Molecular Formula

C20H19N3O6 (C20 H19 N3 O6)

Compound Name

4-[3-acetyl-2-ethyl-5-(4-nitrophenyl)-2,3-dihydro-1,3,4-oxadiazol-2-yl]phenyl acetate

IUPAC name

4-[3-acetyl-2-ethyl-5-(4-nitrophenyl)-23-dihydro-134-oxadiazol-2-yl]phenyl acetate

SMILES

CCC1(c(cc2)ccc2OC(C)=O)OC(c(cc2)ccc2[N+]([O-])=O)=NN1C(C)=O

InChI

InChI=1S/C20H19N3O6/c1-4-20(16-7-11-18(12-8-16)28-14(3)25)22(13(2)24)21-19(29-20)15-5-9-17(10-6-15)23(26)27/h5-12H,4H2,1-3H3/t20-/m0/s1

InChI Key

PJKYEGHMCXFZNK-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD15025247

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.39

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.210

Distribution Coefficient, logD

3.210

Water Solubility, LogSw

-3.47

Polar Surface Area

89.071

Acid Dissociation Constant (pKa)

22.67

Base Dissociation Constant (pKb)

-0.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

G642-1646 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 G642-1646 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G642-1646?
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What is the minimum amount of G642-1646 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G642-1646
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G642-1646
  • 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 G642-1646 available by request