6228-0772 Screening compound: 3-phenylpropyl 2-(3-nitro-1H-1,2,4-triazol-1-yl)acetate

6228-0772 Screening compound: 3-phenylpropyl 2-(3-nitro-1H-1,2,4-triazol-1-yl)acetate
6228-0772 Screening compound: 3-phenylpropyl 2-(3-nitro-1H-1,2,4-triazol-1-yl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6228-0772
3-phenylpropyl 2-(3-nitro-1H-1,2,4-triazol-1-yl)acetate

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

6228-0772

Molecular Formula

C13H14N4O4 (C13 H14 N4 O4)

Compound Name

3-phenylpropyl 2-(3-nitro-1H-1,2,4-triazol-1-yl)acetate

IUPAC name

3-phenylpropyl 2-(3-nitro-1H-124-triazol-1-yl)acetate

SMILES

[O-][N+](c1nn(CC(OCCCc2ccccc2)=O)cn1)=O

InChI

InChI=1S/C13H14N4O4/c18-12(9-16-10-14-13(15-16)17(19)20)21-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2

InChI Key

PYKLPAOPURJZLI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03290259

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

290.28

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.170

Distribution Coefficient, logD

2.170

Water Solubility, LogSw

-2.33

Polar Surface Area

77.087

Acid Dissociation Constant (pKa)

20.90

Base Dissociation Constant (pKb)

-4.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

6228-0772 in Drug Discovery

Included in Screening Libraries

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 6228-0772 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6228-0772?
Check Price and Availability of 6228-0772, 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 6228-0772 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6228-0772
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6228-0772
  • 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 6228-0772 available by request