6049-1112 Screening compound: 1-(2H-1,3-benzodioxole-5-carbonyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

6049-1112 Screening compound: 1-(2H-1,3-benzodioxole-5-carbonyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
6049-1112 Screening compound: 1-(2H-1,3-benzodioxole-5-carbonyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine alternative view

Chemical Structure Depiction of ChemDiv screening compound 6049-1112
1-(2H-1,3-benzodioxole-5-carbonyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

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

6049-1112

Molecular Formula

C21H22N2O3 (C21 H22 N2 O3)

Compound Name

1-(2H-1,3-benzodioxole-5-carbonyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

IUPAC name

1-(2H-13-benzodioxole-5-carbonyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

SMILES

O=C(c(cc1)cc2c1OCO2)N1CCN(C/C=C/c2ccccc2)CC1

InChI

InChI=1S/C21H22N2O3/c24-21(18-8-9-19-20(15-18)26-16-25-19)23-13-11-22(12-14-23)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14,16H2

InChI Key

SDUYOJVMBUNIDP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01338526

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.054

Distribution Coefficient, logD

3.053

Water Solubility, LogSw

-3.27

Polar Surface Area

37.521

Acid Dissociation Constant (pKa)

28.54

Base Dissociation Constant (pKb)

5.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

6049-1112 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 6049-1112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6049-1112?
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What is the minimum amount of 6049-1112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6049-1112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6049-1112
  • 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 6049-1112 available by request