6114-0019 Screening compound: 2-amino-6-(hydroxymethyl)-8-oxo-4-(pyridin-4-yl)-4H,8H-pyrano[3,2-b]pyran-3-carbonitrile

6114-0019 Screening compound: 2-amino-6-(hydroxymethyl)-8-oxo-4-(pyridin-4-yl)-4H,8H-pyrano[3,2-b]pyran-3-carbonitrile
6114-0019 Screening compound: 2-amino-6-(hydroxymethyl)-8-oxo-4-(pyridin-4-yl)-4H,8H-pyrano[3,2-b]pyran-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 6114-0019
2-amino-6-(hydroxymethyl)-8-oxo-4-(pyridin-4-yl)-4H,8H-pyrano[3,2-b]pyran-3-carbonitrile

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

6114-0019

Molecular Formula

C15H11N3O4 (C15 H11 N3 O4)

Compound Name

2-amino-6-(hydroxymethyl)-8-oxo-4-(pyridin-4-yl)-4H,8H-pyrano[3,2-b]pyran-3-carbonitrile

IUPAC name

2-amino-6-(hydroxymethyl)-8-oxo-4-(pyridin-4-yl)-4H8H-pyrano[32-b]pyran-3-carbonitrile

SMILES

NC(OC1=C(C2c3ccncc3)OC(CO)=CC1=O)=C2C#N

InChI

InChI=1S/C15H11N3O4/c16-6-10-12(8-1-3-18-4-2-8)14-13(22-15(10)17)11(20)5-9(7-19)21-14/h1-5,12,19H,7,17H2/t12-/m1/s1

InChI Key

FGVLMYOPSKMFKW-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD03730785

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

297.27

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-0.342

Distribution Coefficient, logD

-0.343

Water Solubility, LogSw

-0.68

Polar Surface Area

96.138

Acid Dissociation Constant (pKa)

13.22

Base Dissociation Constant (pKb)

4.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

13.30

6114-0019 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 6114-0019 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6114-0019?
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What is the minimum amount of 6114-0019 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6114-0019
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6114-0019
  • 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 6114-0019 available by request