8019-8553 Screening compound: [(2S,3S)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-5-oxotetrahydro-2-furanyl]methyl benzoate

8019-8553 Screening compound: [(2S,3S)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-5-oxotetrahydro-2-furanyl]methyl benzoate
8019-8553 Screening compound: [(2S,3S)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-5-oxotetrahydro-2-furanyl]methyl benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8019-8553
[(2S,3S)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-5-oxotetrahydro-2-furanyl]methyl benzoate

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

8019-8553

Molecular Formula

C17H18N2O4 (C17 H18 N2 O4)

Compound Name

[(2S,3S)-3-(3,5-dimethyl-1H-pyrazol-1-yl)-5-oxotetrahydro-2-furanyl]methyl benzoate

IUPAC name

[(2S3S)-3-(35-dimethyl-1H-pyrazol-1-yl)-5-oxooxolan-2-yl]methyl benzoate

SMILES

Cc1cc(C)nn1[C@@H](C1)[C@@H](COC(c2ccccc2)=O)OC1=O

InChI

InChI=1S/C17H18N2O4/c1-11-8-12(2)19(18-11)14-9-16(20)23-15(14)10-22-17(21)13-6-4-3-5-7-13/h3-8,14-15H,9-10H2,1-2H3/t14-,15+/m1/s1

InChI Key

OPUXBKGGQYWSDV-CABCVRRESA-N

MDL Number (MFCD)

MFCD10037567

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

314.34

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.999

Distribution Coefficient, logD

1.999

Water Solubility, LogSw

-2.37

Polar Surface Area

55.880

Acid Dissociation Constant (pKa)

15.32

Base Dissociation Constant (pKb)

1.49

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.29

8019-8553 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8019-8553 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8019-8553?
Check Price and Availability of 8019-8553, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8019-8553 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8019-8553
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8019-8553
  • 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 8019-8553 available by request