6049-1712 Screening compound: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazine

6049-1712 Screening compound: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazine
6049-1712 Screening compound: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazine alternative view

Chemical Structure Depiction of ChemDiv screening compound 6049-1712
1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}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

6049-1712

Molecular Formula

C21H23F3N2O3 (C21 H23 F3 N2 O3)

Compound Name

1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazine

IUPAC name

1-[(7-methoxy-2H-13-benzodioxol-5-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazine

SMILES

COc1c2OCOc2cc(CN2CCN(Cc3c(C(F)(F)F)cccc3)CC2)c1

InChI

InChI=1S/C21H23F3N2O3/c1-27-18-10-15(11-19-20(18)29-14-28-19)12-25-6-8-26(9-7-25)13-16-4-2-3-5-17(16)21(22,23)24/h2-5,10-11H,6-9,12-14H2,1H3

InChI Key

PCHNOIXWGDIDPM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02174351

Chemical and Physical Properties

Saltdata

HOOCCOOH

Molecular Weight

408.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.688

Distribution Coefficient, logD

1.317

Water Solubility, LogSw

-3.95

Polar Surface Area

31.942

Acid Dissociation Constant (pKa)

28.48

Base Dissociation Constant (pKb)

9.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

6049-1712 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

CNS BBB Library (22607 compounds)

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 6049-1712 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6049-1712?
Check Price and Availability of 6049-1712, 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 6049-1712 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6049-1712
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6049-1712
  • 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 6049-1712 available by request