4964-4672 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-bromo-2-methylaniline

4964-4672 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-bromo-2-methylaniline
4964-4672 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-bromo-2-methylaniline alternative view

Chemical Structure Depiction of ChemDiv screening compound 4964-4672
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-bromo-2-methylaniline

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

4964-4672

Molecular Formula

C15H14BrNO2 (C15 H14 BrNO2)

Compound Name

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

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-4-bromo-2-methylaniline

SMILES

Cc(cc(cc1)Br)c1NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C15H14BrNO2/c1-10-6-12(16)3-4-13(10)17-8-11-2-5-14-15(7-11)19-9-18-14/h2-7,17H,8-9H2,1H3

InChI Key

RZIROGOWNGCWKX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01135276

Chemical and Physical Properties

Saltdata

HOOCCOOH

Molecular Weight

320.19

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.328

Distribution Coefficient, logD

4.328

Water Solubility, LogSw

-4.38

Polar Surface Area

26.891

Acid Dissociation Constant (pKa)

19.43

Base Dissociation Constant (pKb)

6.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

4964-4672 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
  • Agro

References: we are preparing a list of scientific research reports with 4964-4672 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4964-4672?
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What is the minimum amount of 4964-4672 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4964-4672
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4964-4672
  • 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 4964-4672 available by request