5121-0302 Screening compound: ethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-3-carboxylate

5121-0302 Screening compound: ethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-3-carboxylate
5121-0302 Screening compound: ethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5121-0302
ethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-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

5121-0302

Molecular Formula

C21H24N2O3 (C21 H24 N2 O3)

Compound Name

ethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-3-carboxylate

IUPAC name

ethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-3-carboxylate

SMILES

CCOC(C(C1C2CCCCC2)=C(c2ccccc2)OC(N)=C1C#N)=O

InChI

InChI=1S/C21H24N2O3/c1-2-25-21(24)18-17(14-9-5-3-6-10-14)16(13-22)20(23)26-19(18)15-11-7-4-8-12-15/h4,7-8,11-12,14,17H,2-3,5-6,9-10,23H2,1H3/t17-/m1/s1

InChI Key

XLUWLALVFQUZHQ-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD01952149

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.43

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.792

Distribution Coefficient, logD

3.792

Water Solubility, LogSw

-4.01

Polar Surface Area

67.319

Acid Dissociation Constant (pKa)

14.99

Base Dissociation Constant (pKb)

1.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

5121-0302 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Antiviral Annotated Library (21441 compounds)

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

CNS targets activity set (6557 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 5121-0302 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5121-0302?
Check Price and Availability of 5121-0302, 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 5121-0302 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5121-0302
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5121-0302
  • 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 5121-0302 available by request