8468-0064 Screening compound: 1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-2-methyl-5-nitro-1H-imidazole

8468-0064 Screening compound: 1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-2-methyl-5-nitro-1H-imidazole
8468-0064 Screening compound: 1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-2-methyl-5-nitro-1H-imidazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8468-0064
1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-2-methyl-5-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

8468-0064

Molecular Formula

C12H11N3O6S (C12 H11 N3 O6 S)

Compound Name

1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-2-methyl-5-nitro-1H-imidazole

IUPAC name

1-(23-dihydro-14-benzodioxine-6-sulfonyl)-2-methyl-5-nitro-1H-imidazole

SMILES

Cc(n1S(c(cc2)cc3c2OCCO3)(=O)=O)ncc1[N+]([O-])=O

InChI

InChI=1S/C12H11N3O6S/c1-8-13-7-12(15(16)17)14(8)22(18,19)9-2-3-10-11(6-9)21-5-4-20-10/h2-3,6-7H,4-5H2,1H3

InChI Key

IYMJKRYHJSLLLL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07402897

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

325.3

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.399

Distribution Coefficient, logD

0.399

Water Solubility, LogSw

-2.10

Polar Surface Area

86.898

Acid Dissociation Constant (pKa)

30.69

Base Dissociation Constant (pKb)

-2.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

8468-0064 in Drug Discovery

Included in Screening Libraries

Akt-Targeted Library (14764 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8468-0064 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8468-0064?
Check Price and Availability of 8468-0064, 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 8468-0064 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8468-0064
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8468-0064
  • 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 8468-0064 available by request