8013-6811 Screening compound: (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

8013-6811 Screening compound: (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione
8013-6811 Screening compound: (5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-6811
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

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

8013-6811

Molecular Formula

C12H9BrN2O3S (C12 H9 BrN2 O3 S)

Compound Name

(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione

IUPAC name

(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(prop-2-en-1-yl)-13-diazinane-246-trione

SMILES

C=CCN(C(/C(/C(N1)=O)=C/c(s2)ccc2Br)=O)C1=O

InChI

InChI=1S/C12H9BrN2O3S/c1-2-5-15-11(17)8(10(16)14-12(15)18)6-7-3-4-9(13)19-7/h2-4,6H,1,5H2,(H,14,16,18)

InChI Key

BRXJJKNQNDCCKX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03764651

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

341.19

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.304

Distribution Coefficient, logD

2.227

Water Solubility, LogSw

-2.81

Polar Surface Area

55.271

Acid Dissociation Constant (pKa)

8.11

Base Dissociation Constant (pKb)

-7.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.30

8013-6811 in Drug Discovery

Included in Screening Libraries

Human Kinases Annotated Library (2415 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8013-6811 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-6811?
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What is the minimum amount of 8013-6811 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-6811
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-6811
  • 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 8013-6811 available by request