3601-0053 Screening compound: 8-chloro-7-[(3-fluorophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

3601-0053 Screening compound: 8-chloro-7-[(3-fluorophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
3601-0053 Screening compound: 8-chloro-7-[(3-fluorophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 3601-0053
8-chloro-7-[(3-fluorophenyl)methyl]-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

3601-0053

Molecular Formula

C14H12ClFN4O2 (C14 H12 ClFN4 O2)

Compound Name

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

IUPAC name

8-chloro-7-[(3-fluorophenyl)methyl]-13-dimethyl-2367-tetrahydro-1H-purine-26-dione

SMILES

CN(c1c(C(N2C)=O)n(Cc3cc(F)ccc3)c(Cl)n1)C2=O

InChI

InChI=1S/C14H12ClFN4O2/c1-18-11-10(12(21)19(2)14(18)22)20(13(15)17-11)7-8-4-3-5-9(16)6-8/h3-6H,7H2,1-2H3

InChI Key

SBZKSRKLLIWKNF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02316259

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

322.73

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.817

Distribution Coefficient, logD

2.817

Water Solubility, LogSw

-3.41

Polar Surface Area

43.923

Acid Dissociation Constant (pKa)

21.75

Base Dissociation Constant (pKb)

1.11

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.40

3601-0053 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 3601-0053 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3601-0053 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3601-0053
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3601-0053
  • 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 3601-0053 available by request