C406-0055 Screening compound: 8-(2-chloro-4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

C406-0055 Screening compound: 8-(2-chloro-4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
C406-0055 Screening compound: 8-(2-chloro-4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C406-0055
8-(2-chloro-4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-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

C406-0055

Molecular Formula

C21H18ClFN4O3 (C21 H18 ClFN4 O3)

Compound Name

8-(2-chloro-4-fluorophenoxy)-1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

8-(2-chloro-4-fluorophenoxy)-13-dimethyl-7-[(4-methylphenyl)methyl]-2367-tetrahydro-1H-purine-26-dione

SMILES

Cc1ccc(Cn2c(Oc(ccc(F)c3)c3Cl)nc(N(C)C(N3C)=O)c2C3=O)cc1

InChI

InChI=1S/C21H18ClFN4O3/c1-12-4-6-13(7-5-12)11-27-17-18(25(2)21(29)26(3)19(17)28)24-20(27)30-16-9-8-14(23)10-15(16)22/h4-10H,11H2,1-3H3

InChI Key

GWBFXWUIQYDDQD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04276580

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.85

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.851

Distribution Coefficient, logD

4.851

Water Solubility, LogSw

-4.98

Polar Surface Area

49.839

Acid Dissociation Constant (pKa)

21.88

Base Dissociation Constant (pKb)

1.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

References: we are preparing a list of scientific research reports with C406-0055 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C406-0055?
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What is the minimum amount of C406-0055 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C406-0055
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C406-0055
  • 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 C406-0055 available by request