8018-7009 Screening compound: 1-(4-nitrophenyl)-4-[3-(2,6,6-trimethyloxan-2-yl)prop-2-yn-1-yl]piperazine

8018-7009 Screening compound: 1-(4-nitrophenyl)-4-[3-(2,6,6-trimethyloxan-2-yl)prop-2-yn-1-yl]piperazine
8018-7009 Screening compound: 1-(4-nitrophenyl)-4-[3-(2,6,6-trimethyloxan-2-yl)prop-2-yn-1-yl]piperazine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-7009
1-(4-nitrophenyl)-4-[3-(2,6,6-trimethyloxan-2-yl)prop-2-yn-1-yl]piperazine

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

8018-7009

Molecular Formula

C21H29N3O3 (C21 H29 N3 O3)

Compound Name

1-(4-nitrophenyl)-4-[3-(2,6,6-trimethyloxan-2-yl)prop-2-yn-1-yl]piperazine

IUPAC name

1-(4-nitrophenyl)-4-[3-(266-trimethyloxan-2-yl)prop-2-yn-1-yl]piperazine

SMILES

CC(C)(CCC1)OC1(C)C#CCN(CC1)CCN1c(cc1)ccc1[N+]([O-])=O

InChI

InChI=1S/C21H29N3O3/c1-20(2)10-4-11-21(3,27-20)12-5-13-22-14-16-23(17-15-22)18-6-8-19(9-7-18)24(25)26/h6-9H,4,10-11,13-17H2,1-3H3/t21-/m0/s1

InChI Key

MSFIGTAAZXPDHC-NRFANRHFSA-N

MDL Number (MFCD)

MFCD08142598

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

371.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.115

Distribution Coefficient, logD

4.113

Water Solubility, LogSw

-4.21

Polar Surface Area

46.638

Acid Dissociation Constant (pKa)

26.26

Base Dissociation Constant (pKb)

5.06

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.90

8018-7009 in Drug Discovery

Included in Screening Libraries

Chelators targeting matrix metalloproteinases library (8930 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 8018-7009 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-7009?
Check Price and Availability of 8018-7009, 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 8018-7009 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-7009
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-7009
  • 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 8018-7009 available by request