5803-0039 Screening compound: 5-{[(3-bromo-4-methoxyphenyl)methyl]sulfanyl}-2-methyl-4-nitro-1H-imidazole

5803-0039 Screening compound: 5-{[(3-bromo-4-methoxyphenyl)methyl]sulfanyl}-2-methyl-4-nitro-1H-imidazole
5803-0039 Screening compound: 5-{[(3-bromo-4-methoxyphenyl)methyl]sulfanyl}-2-methyl-4-nitro-1H-imidazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 5803-0039
5-{[(3-bromo-4-methoxyphenyl)methyl]sulfanyl}-2-methyl-4-nitro-1H-imidazole

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

5803-0039

Molecular Formula

C12H12BrN3O3S (C12 H12 BrN3 O3 S)

Compound Name

5-{[(3-bromo-4-methoxyphenyl)methyl]sulfanyl}-2-methyl-4-nitro-1H-imidazole

IUPAC name

5-{[(3-bromo-4-methoxyphenyl)methyl]sulfanyl}-2-methyl-4-nitro-1H-imidazole

SMILES

Cc([nH]1)nc([N+]([O-])=O)c1SCc(cc1)cc(Br)c1OC

InChI

InChI=1S/C12H12BrN3O3S/c1-7-14-11(16(17)18)12(15-7)20-6-8-3-4-10(19-2)9(13)5-8/h3-5H,6H2,1-2H3,(H,14,15)

InChI Key

RHKDGYATGLEILO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03192810

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.22

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.033

Distribution Coefficient, logD

2.967

Water Solubility, LogSw

-3.30

Polar Surface Area

60.246

Acid Dissociation Constant (pKa)

6.15

Base Dissociation Constant (pKb)

-1.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

5803-0039 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 5803-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5803-0039?
Check Price and Availability of 5803-0039, 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 5803-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5803-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5803-0039
  • 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 5803-0039 available by request