5868-0414 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-chloro-4-methoxyaniline

5868-0414 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-chloro-4-methoxyaniline
5868-0414 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-chloro-4-methoxyaniline alternative view

Chemical Structure Depiction of ChemDiv screening compound 5868-0414
N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-chloro-4-methoxyaniline

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

5868-0414

Molecular Formula

C15H14ClNO3 (C15 H14 ClNO3)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-chloro-4-methoxyaniline

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-3-chloro-4-methoxyaniline

SMILES

COc(ccc(NCc(cc1)cc2c1OCO2)c1)c1Cl

InChI

InChI=1S/C15H14ClNO3/c1-18-13-5-3-11(7-12(13)16)17-8-10-2-4-14-15(6-10)20-9-19-14/h2-7,17H,8-9H2,1H3

InChI Key

SFZWMWRNAXUVMW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02951371

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

291.73

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.595

Distribution Coefficient, logD

3.595

Water Solubility, LogSw

-3.56

Polar Surface Area

35.219

Acid Dissociation Constant (pKa)

19.27

Base Dissociation Constant (pKb)

3.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

5868-0414 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

Antiviral Annotated Library (21441 compounds)

Cardiovascular Library (22201 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Cardiovascular
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 5868-0414 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5868-0414?
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What is the minimum amount of 5868-0414 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5868-0414
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5868-0414
  • 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 5868-0414 available by request