D066-0047 Screening compound: 1-cyclohexyl-3-hydroxy-4-(4-propoxyphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D066-0047 Screening compound: 1-cyclohexyl-3-hydroxy-4-(4-propoxyphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D066-0047 Screening compound: 1-cyclohexyl-3-hydroxy-4-(4-propoxyphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D066-0047
1-cyclohexyl-3-hydroxy-4-(4-propoxyphenyl)-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

D066-0047

Molecular Formula

C21H27N3O3S (C21 H27 N3 O3 S)

Compound Name

1-cyclohexyl-3-hydroxy-4-(4-propoxyphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

IUPAC name

1-cyclohexyl-3-hydroxy-4-(4-propoxyphenyl)-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

CCCOc1ccc(C(c2c(N3)n(C4CCCCC4)nc2O)SCC3=O)cc1

InChI

InChI=1S/C21H27N3O3S/c1-2-12-27-16-10-8-14(9-11-16)19-18-20(22-17(25)13-28-19)24(23-21(18)26)15-6-4-3-5-7-15/h8-11,15,19H,2-7,12-13H2,1H3,(H,22,25)(H,23,26)/t19-/m1/s1

InChI Key

LGECLPZRJKGRQL-LJQANCHMSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.249

Distribution Coefficient, logD

3.607

Water Solubility, LogSw

-3.91

Polar Surface Area

63.057

Acid Dissociation Constant (pKa)

6.87

Base Dissociation Constant (pKb)

-1.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.40

References: we are preparing a list of scientific research reports with D066-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D066-0047?
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What is the minimum amount of D066-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D066-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D066-0047
  • 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 D066-0047 available by request