0831-1306 Screening compound: 3-nitro-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide

0831-1306 Screening compound: 3-nitro-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
0831-1306 Screening compound: 3-nitro-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 0831-1306
3-nitro-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide

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

0831-1306

Molecular Formula

C12H12N4O3S (C12 H12 N4 O3 S)

Compound Name

3-nitro-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide

IUPAC name

3-nitro-N-[5-(propan-2-yl)-134-thiadiazol-2-yl]benzamide

SMILES

CC(C)c1nnc(NC(c2cc([N+]([O-])=O)ccc2)=O)s1

InChI

InChI=1S/C12H12N4O3S/c1-7(2)11-14-15-12(20-11)13-10(17)8-4-3-5-9(6-8)16(18)19/h3-7H,1-2H3,(H,13,15,17)

InChI Key

UNHJRGOHVYWUNL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00558742

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

292.32

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.045

Distribution Coefficient, logD

1.269

Water Solubility, LogSw

-3.56

Polar Surface Area

80.256

Acid Dissociation Constant (pKa)

5.63

Base Dissociation Constant (pKb)

-1.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

0831-1306 in Drug Discovery

Included in Screening Libraries

Frequent Hitters Library (7624 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 0831-1306 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0831-1306?
Check Price and Availability of 0831-1306, 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 0831-1306 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0831-1306
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0831-1306
  • 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 0831-1306 available by request