8013-0870 Screening compound: 2-(4-methoxyphenyl)-7-methyl-5-oxo-3,5-dihydro-6-indolizinecarbonitrile

8013-0870 Screening compound: 2-(4-methoxyphenyl)-7-methyl-5-oxo-3,5-dihydro-6-indolizinecarbonitrile
8013-0870 Screening compound: 2-(4-methoxyphenyl)-7-methyl-5-oxo-3,5-dihydro-6-indolizinecarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0870
2-(4-methoxyphenyl)-7-methyl-5-oxo-3,5-dihydro-6-indolizinecarbonitrile

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

8013-0870

Molecular Formula

C17H14N2O2 (C17 H14 N2 O2)

Compound Name

2-(4-methoxyphenyl)-7-methyl-5-oxo-3,5-dihydro-6-indolizinecarbonitrile

IUPAC name

2-(4-methoxyphenyl)-7-methyl-5-oxo-35-dihydroindolizine-6-carbonitrile

SMILES

CC(C=C(C=C(C1)c(cc2)ccc2OC)N1C1=O)=C1C#N

InChI

InChI=1S/C17H14N2O2/c1-11-7-14-8-13(10-19(14)17(20)16(11)9-18)12-3-5-15(21-2)6-4-12/h3-8H,10H2,1-2H3

InChI Key

YUHCXJPUFDOPMZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408846

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

278.31

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.018

Distribution Coefficient, logD

3.018

Water Solubility, LogSw

-3.12

Polar Surface Area

40.935

Acid Dissociation Constant (pKa)

22.25

Base Dissociation Constant (pKb)

-3.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.65

8013-0870 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 8013-0870 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0870?
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What is the minimum amount of 8013-0870 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0870
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0870
  • 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 8013-0870 available by request