8019-6590 Screening compound: ethyl 5-({6-[(1E)-2-carbamoyl-2-cyanoeth-1-en-1-yl]-4,7-dimethoxy-2H-1,3-benzodioxol-5-yl}methyl)-4,5-dihydro-1,2-oxazole-3-carboxylate

8019-6590 Screening compound: ethyl 5-({6-[(1E)-2-carbamoyl-2-cyanoeth-1-en-1-yl]-4,7-dimethoxy-2H-1,3-benzodioxol-5-yl}methyl)-4,5-dihydro-1,2-oxazole-3-carboxylate
8019-6590 Screening compound: ethyl 5-({6-[(1E)-2-carbamoyl-2-cyanoeth-1-en-1-yl]-4,7-dimethoxy-2H-1,3-benzodioxol-5-yl}methyl)-4,5-dihydro-1,2-oxazole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8019-6590
ethyl 5-({6-[(1E)-2-carbamoyl-2-cyanoeth-1-en-1-yl]-4,7-dimethoxy-2H-1,3-benzodioxol-5-yl}methyl)-4,5-dihydro-1,2-oxazole-3-carboxylate

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

8019-6590

Molecular Formula

C20H21N3O8 (C20 H21 N3 O8)

Compound Name

ethyl 5-({6-[(1E)-2-carbamoyl-2-cyanoeth-1-en-1-yl]-4,7-dimethoxy-2H-1,3-benzodioxol-5-yl}methyl)-4,5-dihydro-1,2-oxazole-3-carboxylate

IUPAC name

ethyl 5-({6-[(1E)-2-carbamoyl-2-cyanoeth-1-en-1-yl]-47-dimethoxy-2H-13-benzodioxol-5-yl}methyl)-45-dihydro-12-oxazole-3-carboxylate

SMILES

CCOC(C1=NOC(Cc(c(/C=C(/C(N)=O)\C#N)c(c2c3OCO2)OC)c3OC)C1)=O

InChI

InChI=1S/C20H21N3O8/c1-4-28-20(25)14-7-11(31-23-14)6-13-12(5-10(8-21)19(22)24)15(26-2)17-18(16(13)27-3)30-9-29-17/h5,11H,4,6-7,9H2,1-3H3,(H2,22,24)/t11-/m1/s1

InChI Key

YEIRAWYUYXFBTH-LLVKDONJSA-N

MDL Number (MFCD)

MFCD10038785

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.4

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

1.833

Distribution Coefficient, logD

1.833

Water Solubility, LogSw

-1.84

Polar Surface Area

126.861

Acid Dissociation Constant (pKa)

13.80

Base Dissociation Constant (pKb)

-1.17

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

8019-6590 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8019-6590 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8019-6590?
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What is the minimum amount of 8019-6590 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8019-6590
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8019-6590
  • 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 8019-6590 available by request