8011-5377 Screening compound: N-[1-(adamantan-1-yl)ethyl]-5-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-nitroaniline

8011-5377 Screening compound: N-[1-(adamantan-1-yl)ethyl]-5-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-nitroaniline
8011-5377 Screening compound: N-[1-(adamantan-1-yl)ethyl]-5-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-nitroaniline alternative view

Chemical Structure Depiction of ChemDiv screening compound 8011-5377
N-[1-(adamantan-1-yl)ethyl]-5-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-nitroaniline

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

8011-5377

Molecular Formula

C29H35ClN4O3 (C29 H35 ClN4 O3)

Compound Name

N-[1-(adamantan-1-yl)ethyl]-5-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-nitroaniline

IUPAC name

N-[1-(adamantan-1-yl)ethyl]-5-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-nitroaniline

SMILES

CC(C1(CC(C2)C3)CC3CC2C1)Nc(cc(cc1)N(CC2)CCN2C(c(cccc2)c2Cl)=O)c1[N+]([O-])=O

InChI

InChI=1S/C29H35ClN4O3/c1-19(29-16-20-12-21(17-29)14-22(13-20)18-29)31-26-15-23(6-7-27(26)34(36)37)32-8-10-33(11-9-32)28(35)24-4-2-3-5-25(24)30/h2-7,15,19-22,31H,8-14,16-18H2,1H3/t19-,20?,21?,22?,29?/m0/s1

InChI Key

IDUOOVYRECYPKO-HFESIUDZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

523.07

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.031

Distribution Coefficient, logD

6.031

Water Solubility, LogSw

-5.90

Polar Surface Area

61.961

Acid Dissociation Constant (pKa)

17.17

Base Dissociation Constant (pKb)

1.99

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.17

8011-5377 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8011-5377 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8011-5377?
Check Price and Availability of 8011-5377, 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 8011-5377 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8011-5377
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8011-5377
  • 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 8011-5377 available by request