0543-0174 Screening compound: 7-[(2E)-3-chlorobut-2-en-1-yl]-3-methyl-8-(piperazin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

0543-0174 Screening compound: 7-[(2E)-3-chlorobut-2-en-1-yl]-3-methyl-8-(piperazin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
0543-0174 Screening compound: 7-[(2E)-3-chlorobut-2-en-1-yl]-3-methyl-8-(piperazin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 0543-0174
7-[(2E)-3-chlorobut-2-en-1-yl]-3-methyl-8-(piperazin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

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

0543-0174

Molecular Formula

C14H19ClN6O2 (C14 H19 ClN6 O2)

Compound Name

7-[(2E)-3-chlorobut-2-en-1-yl]-3-methyl-8-(piperazin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

7-[(2E)-3-chlorobut-2-en-1-yl]-3-methyl-8-(piperazin-1-yl)-2367-tetrahydro-1H-purine-26-dione

SMILES

C/C(/Cl)=C\Cn1c(N2CCNCC2)nc(N(C)C(N2)=O)c1C2=O

InChI

InChI=1S/C14H19ClN6O2/c1-9(15)3-6-21-10-11(19(2)14(23)18-12(10)22)17-13(21)20-7-4-16-5-8-20/h3,16H,4-8H2,1-2H3,(H,18,22,23)

InChI Key

DJABCRUQDNAHBQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01535830

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

338.8

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.305

Distribution Coefficient, logD

-1.165

Water Solubility, LogSw

-2.54

Polar Surface Area

66.822

Acid Dissociation Constant (pKa)

11.43

Base Dissociation Constant (pKb)

9.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

0543-0174 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 0543-0174 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0543-0174?
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What is the minimum amount of 0543-0174 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0543-0174
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0543-0174
  • 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 0543-0174 available by request