3335-1083 Screening compound: 2-(4-chloro-3-nitrobenzoyl)-decahydroisoquinoline

3335-1083 Screening compound: 2-(4-chloro-3-nitrobenzoyl)-decahydroisoquinoline
3335-1083 Screening compound: 2-(4-chloro-3-nitrobenzoyl)-decahydroisoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound 3335-1083
2-(4-chloro-3-nitrobenzoyl)-decahydroisoquinoline

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

3335-1083

Molecular Formula

C16H19ClN2O3 (C16 H19 ClN2 O3)

Compound Name

2-(4-chloro-3-nitrobenzoyl)-decahydroisoquinoline

IUPAC name

2-(4-chloro-3-nitrobenzoyl)-decahydroisoquinoline

SMILES

[O-][N+](c(cc(cc1)C(N2CC(CCCC3)C3CC2)=O)c1Cl)=O

InChI

InChI=1S/C16H19ClN2O3/c17-14-6-5-12(9-15(14)19(21)22)16(20)18-8-7-11-3-1-2-4-13(11)10-18/h5-6,9,11,13H,1-4,7-8,10H2

InChI Key

JLCXWYPZAHWPAJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02250072

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

322.79

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.154

Distribution Coefficient, logD

3.154

Water Solubility, LogSw

-3.58

Polar Surface Area

49.821

Acid Dissociation Constant (pKa)

25.94

Base Dissociation Constant (pKb)

-3.91

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

56.30

3335-1083 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3335-1083 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3335-1083?
Check Price and Availability of 3335-1083, 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 3335-1083 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3335-1083
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3335-1083
  • 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 3335-1083 available by request