5816-0081 Screening compound: ethyl 5-amino-6-oxo-1-phenyl-1,6-dihydro-1,2,4-triazine-3-carboxylate

5816-0081 Screening compound: ethyl 5-amino-6-oxo-1-phenyl-1,6-dihydro-1,2,4-triazine-3-carboxylate
5816-0081 Screening compound: ethyl 5-amino-6-oxo-1-phenyl-1,6-dihydro-1,2,4-triazine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5816-0081
ethyl 5-amino-6-oxo-1-phenyl-1,6-dihydro-1,2,4-triazine-3-carboxylate

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

5816-0081

Molecular Formula

C12H12N4O3 (C12 H12 N4 O3)

Compound Name

ethyl 5-amino-6-oxo-1-phenyl-1,6-dihydro-1,2,4-triazine-3-carboxylate

IUPAC name

ethyl 5-amino-6-oxo-1-phenyl-16-dihydro-124-triazine-3-carboxylate

SMILES

CCOC(C(N=C1N)=NN(c2ccccc2)C1=O)=O

InChI

InChI=1S/C12H12N4O3/c1-2-19-12(18)10-14-9(13)11(17)16(15-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,13,14,15)

InChI Key

ONJVQULAOHSFPB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00772314

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

260.25

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.529

Distribution Coefficient, logD

0.529

Water Solubility, LogSw

-1.36

Polar Surface Area

78.396

Acid Dissociation Constant (pKa)

10.70

Base Dissociation Constant (pKb)

2.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

5816-0081 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Dark Chemical Matter Library (18430 compounds)

Soluble Diversity Library (15920 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool

References: we are preparing a list of scientific research reports with 5816-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5816-0081?
Check Price and Availability of 5816-0081, 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 5816-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5816-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5816-0081
  • 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 5816-0081 available by request