8004-3479 Screening compound: ethyl 3,6-bis(aminocarbonyl)-1-cyano-2-(3-iodophenyl)-1,2,3,8a-tetrahydro-1-indolizinecarboxylate

8004-3479 Screening compound: ethyl 3,6-bis(aminocarbonyl)-1-cyano-2-(3-iodophenyl)-1,2,3,8a-tetrahydro-1-indolizinecarboxylate
8004-3479 Screening compound: ethyl 3,6-bis(aminocarbonyl)-1-cyano-2-(3-iodophenyl)-1,2,3,8a-tetrahydro-1-indolizinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8004-3479
ethyl 3,6-bis(aminocarbonyl)-1-cyano-2-(3-iodophenyl)-1,2,3,8a-tetrahydro-1-indolizinecarboxylate

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

8004-3479

Molecular Formula

C20H19IN4O4 (C20 H19 IN4 O4)

Compound Name

ethyl 3,6-bis(aminocarbonyl)-1-cyano-2-(3-iodophenyl)-1,2,3,8a-tetrahydro-1-indolizinecarboxylate

IUPAC name

ethyl 36-dicarbamoyl-1-cyano-2-(3-iodophenyl)-1238a-tetrahydroindolizine-1-carboxylate

SMILES

CCOC(C(C(C1C(N)=O)c2cccc(I)c2)(C(C=C2)N1C=C2C(N)=O)C#N)=O

InChI

InChI=1S/C20H19IN4O4/c1-2-29-19(28)20(10-22)14-7-6-12(17(23)26)9-25(14)16(18(24)27)15(20)11-4-3-5-13(21)8-11/h3-9,14-16H,2H2,1H3,(H2,23,26)(H2,24,27)

InChI Key

ZEQOOIMBIDRECL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00486957

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

506.3

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.310

Distribution Coefficient, logD

1.310

Water Solubility, LogSw

-2.04

Polar Surface Area

109.100

Acid Dissociation Constant (pKa)

13.73

Base Dissociation Constant (pKb)

2.42

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

30.00

8004-3479 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8004-3479 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8004-3479?
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What is the minimum amount of 8004-3479 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8004-3479
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8004-3479
  • 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 8004-3479 available by request