C801-0336 Screening compound: methyl 2-[1-(4-chlorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl]butanoate

C801-0336 Screening compound: methyl 2-[1-(4-chlorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl]butanoate
C801-0336 Screening compound: methyl 2-[1-(4-chlorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl]butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C801-0336
methyl 2-[1-(4-chlorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl]butanoate

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

C801-0336

Molecular Formula

C16H15ClN4O3 (C16 H15 ClN4 O3)

Compound Name

methyl 2-[1-(4-chlorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-5-yl]butanoate

IUPAC name

methyl 2-[1-(4-chlorophenyl)-4-oxo-1H4H5H-pyrazolo[34-d]pyrimidin-5-yl]butanoate

SMILES

CCC(C(OC)=O)N(C=Nc1c2cnn1-c(cc1)ccc1Cl)C2=O

InChI

InChI=1S/C16H15ClN4O3/c1-3-13(16(23)24-2)20-9-18-14-12(15(20)22)8-19-21(14)11-6-4-10(17)5-7-11/h4-9,13H,3H2,1-2H3/t13-/m0/s1

InChI Key

PJHVHVUKTMAENG-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD05715523

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

346.77

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.850

Distribution Coefficient, logD

2.850

Water Solubility, LogSw

-3.40

Polar Surface Area

60.826

Acid Dissociation Constant (pKa)

22.63

Base Dissociation Constant (pKb)

0.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

C801-0336 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C801-0336 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C801-0336?
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What is the minimum amount of C801-0336 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C801-0336
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C801-0336
  • 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 C801-0336 available by request