0831-1181 Screening compound: {[(2-benzoyl-4-nitrophenyl)carbamoyl]methyl}trimethylazanium

0831-1181 Screening compound: {[(2-benzoyl-4-nitrophenyl)carbamoyl]methyl}trimethylazanium
0831-1181 Screening compound: {[(2-benzoyl-4-nitrophenyl)carbamoyl]methyl}trimethylazanium alternative view

Chemical Structure Depiction of ChemDiv screening compound 0831-1181
{[(2-benzoyl-4-nitrophenyl)carbamoyl]methyl}trimethylazanium

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

0831-1181

Molecular Formula

C18H20N3O4 (C18 H20 N3 O4)

Compound Name

{[(2-benzoyl-4-nitrophenyl)carbamoyl]methyl}trimethylazanium

IUPAC name

{[(2-benzoyl-4-nitrophenyl)carbamoyl]methyl}trimethylazanium

SMILES

C[N+](C)(C)CC(Nc(ccc([N+]([O-])=O)c1)c1C(c1ccccc1)=O)=O

InChI

InChI=1S/C18H19N3O4/c1-21(2,3)12-17(22)19-16-10-9-14(20(24)25)11-15(16)18(23)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3/p+1

InChI Key

JDBXVSFWRLHBHV-UHFFFAOYSA-O

MDL Number (MFCD)

MFCD00986468

Chemical and Physical Properties

Saltdata

Br-

Molecular Weight

342.37

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.249

Distribution Coefficient, logD

1.700

Water Solubility, LogSw

-3.41

Polar Surface Area

69.128

Acid Dissociation Constant (pKa)

7.00

Base Dissociation Constant (pKb)

-6.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

0831-1181 in Drug Discovery

Included in Screening Libraries

Cardiovascular Library (22201 compounds)

Frequent Hitters Library (7624 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
Structure:
  • Pool

References: we are preparing a list of scientific research reports with 0831-1181 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0831-1181?
Check Price and Availability of 0831-1181, 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 0831-1181 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0831-1181
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0831-1181
  • 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 0831-1181 available by request