D068-0161 Screening compound: 4-(4-bromophenyl)-1-cyclopentyl-3-hydroxy-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one

D068-0161 Screening compound: 4-(4-bromophenyl)-1-cyclopentyl-3-hydroxy-1H,4H,6H,7H,8H-pyrazolo[3,4-e][1,4]thiazepin-7-one
D068-0161 Screening compound: 4-(4-bromophenyl)-1-cyclopentyl-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 D068-0161
4-(4-bromophenyl)-1-cyclopentyl-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

D068-0161

Molecular Formula

C17H18BrN3O2S (C17 H18 BrN3 O2 S)

Compound Name

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

IUPAC name

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

SMILES

Oc1nn(C2CCCC2)c(N2)c1C(c(cc1)ccc1Br)SCC2=O

InChI

InChI=1S/C17H18BrN3O2S/c18-11-7-5-10(6-8-11)15-14-16(19-13(22)9-24-15)21(20-17(14)23)12-3-1-2-4-12/h5-8,12,15H,1-4,9H2,(H,19,22)(H,20,23)/t15-/m1/s1

InChI Key

KGZDLBAMRPDYAY-OAHLLOKOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.32

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.611

Distribution Coefficient, logD

2.969

Water Solubility, LogSw

-3.68

Polar Surface Area

56.005

Acid Dissociation Constant (pKa)

6.87

Base Dissociation Constant (pKb)

-1.58

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.20

References: we are preparing a list of scientific research reports with D068-0161 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D068-0161?
Check Price and Availability of D068-0161, 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 D068-0161 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D068-0161
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D068-0161
  • 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 D068-0161 available by request