3334-5216 Screening compound: ethyl N-{2-[(3-chlorophenyl)amino]-2H-1,3-benzodioxol-2-yl}carbamate

3334-5216 Screening compound: ethyl N-{2-[(3-chlorophenyl)amino]-2H-1,3-benzodioxol-2-yl}carbamate
3334-5216 Screening compound: ethyl N-{2-[(3-chlorophenyl)amino]-2H-1,3-benzodioxol-2-yl}carbamate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3334-5216
ethyl N-{2-[(3-chlorophenyl)amino]-2H-1,3-benzodioxol-2-yl}carbamate

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

3334-5216

Molecular Formula

C16H15ClN2O4 (C16 H15 ClN2 O4)

Compound Name

ethyl N-{2-[(3-chlorophenyl)amino]-2H-1,3-benzodioxol-2-yl}carbamate

IUPAC name

ethyl N-{2-[(3-chlorophenyl)amino]-2H-13-benzodioxol-2-yl}carbamate

SMILES

CCOC(NC1(Nc2cccc(Cl)c2)Oc(cccc2)c2O1)=O

InChI

InChI=1S/C16H15ClN2O4/c1-2-21-15(20)19-16(18-12-7-5-6-11(17)10-12)22-13-8-3-4-9-14(13)23-16/h3-10,18H,2H2,1H3,(H,19,20)

InChI Key

QREAJHCTKAQKPY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02250209

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

334.76

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.094

Distribution Coefficient, logD

4.088

Water Solubility, LogSw

-4.28

Polar Surface Area

56.658

Acid Dissociation Constant (pKa)

9.28

Base Dissociation Constant (pKb)

-1.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.80

3334-5216 in Drug Discovery

Included in Screening Libraries

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

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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 3334-5216 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3334-5216?
Check Price and Availability of 3334-5216, 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 3334-5216 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3334-5216
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3334-5216
  • 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 3334-5216 available by request