8013-3910 Screening compound: methyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)propanoate

8013-3910 Screening compound: methyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)propanoate
8013-3910 Screening compound: methyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-3910
methyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)propanoate

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

8013-3910

Molecular Formula

C17H23F3N2O5 (C17 H23 F3 N2 O5)

Compound Name

methyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)propanoate

IUPAC name

methyl 333-trifluoro-2-(4-hydroxy-35-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)propanoate

SMILES

CC(C1)NCCN1C(C(F)(F)F)(C(OC)=O)c(cc1OC)cc(OC)c1O

InChI

InChI=1S/C17H23F3N2O5/c1-10-9-22(6-5-21-10)16(15(24)27-4,17(18,19)20)11-7-12(25-2)14(23)13(8-11)26-3/h7-8,10,21,23H,5-6,9H2,1-4H3

InChI Key

IBEHLLZABMFSQV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01413093

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.38

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.254

Distribution Coefficient, logD

1.067

Water Solubility, LogSw

-1.79

Polar Surface Area

66.705

Acid Dissociation Constant (pKa)

9.61

Base Dissociation Constant (pKb)

7.12

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

58.80

8013-3910 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8013-3910 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-3910?
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What is the minimum amount of 8013-3910 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-3910
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-3910
  • 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 8013-3910 available by request