D066-0031 Screening compound: 4-[4-(benzyloxy)phenyl]-1-cycloheptyl-3-hydroxy-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D066-0031 Screening compound: 4-[4-(benzyloxy)phenyl]-1-cycloheptyl-3-hydroxy-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D066-0031 Screening compound: 4-[4-(benzyloxy)phenyl]-1-cycloheptyl-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 D066-0031
4-[4-(benzyloxy)phenyl]-1-cycloheptyl-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

D066-0031

Molecular Formula

C26H29N3O3S (C26 H29 N3 O3 S)

Compound Name

4-[4-(benzyloxy)phenyl]-1-cycloheptyl-3-hydroxy-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

IUPAC name

4-[4-(benzyloxy)phenyl]-1-cycloheptyl-3-hydroxy-1H4H6H7H8H-pyrazolo[34-e][14]thiazepin-7-one

SMILES

Oc1nn(C2CCCCCC2)c(N2)c1C(c(cc1)ccc1OCc1ccccc1)SCC2=O

InChI

InChI=1S/C26H29N3O3S/c30-22-17-33-24(19-12-14-21(15-13-19)32-16-18-8-4-3-5-9-18)23-25(27-22)29(28-26(23)31)20-10-6-1-2-7-11-20/h3-5,8-9,12-15,20,24H,1-2,6-7,10-11,16-17H2,(H,27,30)(H,28,31)/t24-/m1/s1

InChI Key

NFIHIMABMORZEP-XMMPIXPASA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.6

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

5.200

Distribution Coefficient, logD

4.558

Water Solubility, LogSw

-5.08

Polar Surface Area

63.197

Acid Dissociation Constant (pKa)

6.87

Base Dissociation Constant (pKb)

-1.27

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.50

References: we are preparing a list of scientific research reports with D066-0031 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D066-0031?
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What is the minimum amount of D066-0031 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D066-0031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D066-0031
  • 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 D066-0031 available by request