8020-5992 Screening compound: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(4-pyridyl)propanoate

8020-5992 Screening compound: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(4-pyridyl)propanoate
8020-5992 Screening compound: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(4-pyridyl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-5992
ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(4-pyridyl)propanoate

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

8020-5992

Molecular Formula

C16H17NO6 (C16 H17 NO6)

Compound Name

ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(4-pyridyl)propanoate

IUPAC name

ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(pyridin-4-yl)propanoate

SMILES

CCOC(CC(c1ccncc1)C(OC(CO)=CC1=O)=C1O)=O

InChI

InChI=1S/C16H17NO6/c1-2-22-14(20)8-12(10-3-5-17-6-4-10)16-15(21)13(19)7-11(9-18)23-16/h3-7,12,18,21H,2,8-9H2,1H3/t12-/m0/s1

InChI Key

JNMBENFTGXXDBS-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD26098187

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

319.31

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.330

Distribution Coefficient, logD

0.238

Water Solubility, LogSw

-1.02

Polar Surface Area

84.152

Acid Dissociation Constant (pKa)

8.03

Base Dissociation Constant (pKb)

5.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.25

8020-5992 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8020-5992 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-5992?
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What is the minimum amount of 8020-5992 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-5992
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-5992
  • 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 8020-5992 available by request