C590-0138 Screening compound: 8-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1,4-dioxa-8-azaspiro[4.5]decane

C590-0138 Screening compound: 8-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1,4-dioxa-8-azaspiro[4.5]decane
C590-0138 Screening compound: 8-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1,4-dioxa-8-azaspiro[4.5]decane alternative view

Chemical Structure Depiction of ChemDiv screening compound C590-0138
8-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1,4-dioxa-8-azaspiro[4.5]decane

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

C590-0138

Molecular Formula

C18H21N3O4 (C18 H21 N3 O4)

Compound Name

8-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-1,4-dioxa-8-azaspiro[4.5]decane

IUPAC name

8-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-14-dioxa-8-azaspiro[4.5]decane

SMILES

COc(cc1)ccc1-c1n[nH]c(C(N(CC2)CCC22OCCO2)=O)c1

InChI

InChI=1S/C18H21N3O4/c1-23-14-4-2-13(3-5-14)15-12-16(20-19-15)17(22)21-8-6-18(7-9-21)24-10-11-25-18/h2-5,12H,6-11H2,1H3,(H,19,20)

InChI Key

TVOCTIWJPZQFAD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14773169

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

343.38

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.121

Distribution Coefficient, logD

2.121

Water Solubility, LogSw

-2.86

Polar Surface Area

61.357

Acid Dissociation Constant (pKa)

10.31

Base Dissociation Constant (pKb)

0.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.40

C590-0138 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C590-0138 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C590-0138?
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What is the minimum amount of C590-0138 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C590-0138
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C590-0138
  • 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 C590-0138 available by request