5074-0021 Screening compound: 2-acetyl-1-hydroxy-2,5,5-trimethyl-4-(thiophen-2-yl)-2,5-dihydro-1H-imidazol-3-ium-3-olate

5074-0021 Screening compound: 2-acetyl-1-hydroxy-2,5,5-trimethyl-4-(thiophen-2-yl)-2,5-dihydro-1H-imidazol-3-ium-3-olate
5074-0021 Screening compound: 2-acetyl-1-hydroxy-2,5,5-trimethyl-4-(thiophen-2-yl)-2,5-dihydro-1H-imidazol-3-ium-3-olate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5074-0021
2-acetyl-1-hydroxy-2,5,5-trimethyl-4-(thiophen-2-yl)-2,5-dihydro-1H-imidazol-3-ium-3-olate

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

5074-0021

Molecular Formula

C12H16N2O3S (C12 H16 N2 O3 S)

Compound Name

2-acetyl-1-hydroxy-2,5,5-trimethyl-4-(thiophen-2-yl)-2,5-dihydro-1H-imidazol-3-ium-3-olate

IUPAC name

2-acetyl-1-hydroxy-255-trimethyl-4-(thiophen-2-yl)-25-dihydro-1H-imidazol-3-ium-3-olate

SMILES

CC(C)(C(c1cccs1)=[N+](C1(C)C(C)=O)[O-])N1O

InChI

InChI=1S/C12H16N2O3S/c1-8(15)12(4)13(16)10(9-6-5-7-18-9)11(2,3)14(12)17/h5-7,17H,1-4H3/t12-/m1/s1

InChI Key

CSXZOGWWQNYZQR-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD03448319

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

268.34

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.440

Distribution Coefficient, logD

1.440

Water Solubility, LogSw

-1.97

Polar Surface Area

53.461

Acid Dissociation Constant (pKa)

11.44

Base Dissociation Constant (pKb)

-2.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

5074-0021 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Human Receptors Annotated Library (5376 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5074-0021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5074-0021?
Check Price and Availability of 5074-0021, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5074-0021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5074-0021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5074-0021
  • 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 5074-0021 available by request