0781-2870 Screening compound: 4,4,4-trinitrobutanoic acid

0781-2870 Screening compound: 4,4,4-trinitrobutanoic acid
0781-2870 Screening compound: 4,4,4-trinitrobutanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 0781-2870
4,4,4-trinitrobutanoic acid

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

0781-2870

Molecular Formula

C4H5N3O8 (C4 H5 N3 O8)

Compound Name

4,4,4-trinitrobutanoic acid

IUPAC name

444-trinitrobutanoic acid

SMILES

[O-][N+](C(CCC(O)=O)([N+]([O-])=O)[N+]([O-])=O)=O

InChI

InChI=1S/C4H5N3O8/c8-3(9)1-2-4(5(10)11,6(12)13)7(14)15/h1-2H2,(H,8,9)

InChI Key

ALYGFHXDFBTXMD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00453579

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

223.1

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

-1.512

Distribution Coefficient, logD

-3.671

Water Solubility, LogSw

-0.38

Polar Surface Area

133.234

Acid Dissociation Constant (pKa)

5.24

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

75.00

0781-2870 in Drug Discovery

Included in Screening Libraries

STING Agonist Library (5895 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with 0781-2870 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0781-2870?
Check Price and Availability of 0781-2870, 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 0781-2870 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0781-2870
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0781-2870
  • 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 0781-2870 available by request