8011-4130 Screening compound: 7-[(3,4-dichlorophenyl)methyl]-8-{[(2-fluorophenyl)methyl]sulfanyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

8011-4130 Screening compound: 7-[(3,4-dichlorophenyl)methyl]-8-{[(2-fluorophenyl)methyl]sulfanyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
8011-4130 Screening compound: 7-[(3,4-dichlorophenyl)methyl]-8-{[(2-fluorophenyl)methyl]sulfanyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8011-4130
7-[(3,4-dichlorophenyl)methyl]-8-{[(2-fluorophenyl)methyl]sulfanyl}-1,3-dimethyl-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

8011-4130

Molecular Formula

C21H17Cl2FN4O2S (C21 H17 Cl2 FN4 O2 S)

Compound Name

7-[(3,4-dichlorophenyl)methyl]-8-{[(2-fluorophenyl)methyl]sulfanyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

7-[(34-dichlorophenyl)methyl]-8-{[(2-fluorophenyl)methyl]sulfanyl}-13-dimethyl-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2C)=O)n(Cc(cc3)cc(Cl)c3Cl)c(SCc(cccc3)c3F)n1)C2=O

InChI

InChI=1S/C21H17Cl2FN4O2S/c1-26-18-17(19(29)27(2)21(26)30)28(10-12-7-8-14(22)15(23)9-12)20(25-18)31-11-13-5-3-4-6-16(13)24/h3-9H,10-11H2,1-2H3

InChI Key

IMKHNPOVLREFSH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02327170

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.36

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.067

Distribution Coefficient, logD

6.067

Water Solubility, LogSw

-6.10

Polar Surface Area

43.015

Acid Dissociation Constant (pKa)

21.29

Base Dissociation Constant (pKb)

1.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

References: we are preparing a list of scientific research reports with 8011-4130 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8011-4130?
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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8011-4130
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8011-4130
  • 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 8011-4130 available by request