4995-0248 Screening compound: methyl 2-(5-{[(3Z)-5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyridin-3-ylidene]methyl}furan-2-yl)benzoate

4995-0248 Screening compound: methyl 2-(5-{[(3Z)-5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyridin-3-ylidene]methyl}furan-2-yl)benzoate
4995-0248 Screening compound: methyl 2-(5-{[(3Z)-5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyridin-3-ylidene]methyl}furan-2-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4995-0248
methyl 2-(5-{[(3Z)-5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyridin-3-ylidene]methyl}furan-2-yl)benzoate

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

4995-0248

Molecular Formula

C22H18N2O6 (C22 H18 N2 O6)

Compound Name

methyl 2-(5-{[(3Z)-5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-1,2,3,6-tetrahydropyridin-3-ylidene]methyl}furan-2-yl)benzoate

IUPAC name

methyl 2-(5-{[(3Z)-5-cyano-1-(2-hydroxyethyl)-4-methyl-26-dioxo-1236-tetrahydropyridin-3-ylidene]methyl}furan-2-yl)benzoate

SMILES

CC(/C(/C(N(CCO)C1=O)=O)=C/c2ccc(-c(cccc3)c3C(OC)=O)o2)=C1C#N

InChI

InChI=1S/C22H18N2O6/c1-13-17(20(26)24(9-10-25)21(27)18(13)12-23)11-14-7-8-19(30-14)15-5-3-4-6-16(15)22(28)29-2/h3-8,11,25H,9-10H2,1-2H3

InChI Key

IAYIZSFWAABSCD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03217011

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.39

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.928

Distribution Coefficient, logD

1.928

Water Solubility, LogSw

-2.38

Polar Surface Area

91.831

Acid Dissociation Constant (pKa)

15.18

Base Dissociation Constant (pKb)

-3.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

References: we are preparing a list of scientific research reports with 4995-0248 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4995-0248?
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What is the minimum amount of 4995-0248 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4995-0248
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4995-0248
  • 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 4995-0248 available by request