D066-0078 Screening compound: 4-(4-butoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-hydroxy-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D066-0078 Screening compound: 4-(4-butoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-hydroxy-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D066-0078 Screening compound: 4-(4-butoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-hydroxy-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D066-0078
4-(4-butoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-hydroxy-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

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

D066-0078

Molecular Formula

C23H31N3O4S (C23 H31 N3 O4 S)

Compound Name

4-(4-butoxyphenyl)-1-(2,2-dimethyloxan-4-yl)-3-hydroxy-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

IUPAC name

4-(4-butoxyphenyl)-1-(22-dimethyloxan-4-yl)-3-hydroxy-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

CCCCOc1ccc(C(c2c(N3)n(C4CC(C)(C)OCC4)nc2O)SCC3=O)cc1

InChI

InChI=1S/C23H31N3O4S/c1-4-5-11-29-17-8-6-15(7-9-17)20-19-21(24-18(27)14-31-20)26(25-22(19)28)16-10-12-30-23(2,3)13-16/h6-9,16,20H,4-5,10-14H2,1-3H3,(H,24,27)(H,25,28)

InChI Key

DCUTXYJFDIFGER-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.024

Distribution Coefficient, logD

3.382

Water Solubility, LogSw

-3.80

Polar Surface Area

70.255

Acid Dissociation Constant (pKa)

6.87

Base Dissociation Constant (pKb)

-1.34

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

56.50

References: we are preparing a list of scientific research reports with D066-0078 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D066-0078?
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What is the minimum amount of D066-0078 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D066-0078
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D066-0078
  • 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 D066-0078 available by request