5989-3068 Screening compound: methyl 2-{4-[(ethoxycarbonyl)(ethyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate

5989-3068 Screening compound: methyl 2-{4-[(ethoxycarbonyl)(ethyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate
5989-3068 Screening compound: methyl 2-{4-[(ethoxycarbonyl)(ethyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5989-3068
methyl 2-{4-[(ethoxycarbonyl)(ethyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate

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

5989-3068

Molecular Formula

C15H18F3NO5 (C15 H18 F3 NO5)

Compound Name

methyl 2-{4-[(ethoxycarbonyl)(ethyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate

IUPAC name

methyl 2-{4-[(ethoxycarbonyl)(ethyl)amino]phenyl}-333-trifluoro-2-hydroxypropanoate

SMILES

CCN(C(OCC)=O)c1ccc(C(C(F)(F)F)(C(OC)=O)O)cc1

InChI

InChI=1S/C15H18F3NO5/c1-4-19(13(21)24-5-2)11-8-6-10(7-9-11)14(22,12(20)23-3)15(16,17)18/h6-9,22H,4-5H2,1-3H3/t14-/m1/s1

InChI Key

BRDLCWHSHREIJW-CQSZACIVSA-N

MDL Number (MFCD)

MFCD00391555

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

349.31

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.736

Distribution Coefficient, logD

2.736

Water Solubility, LogSw

-2.76

Polar Surface Area

58.152

Acid Dissociation Constant (pKa)

11.44

Base Dissociation Constant (pKb)

0.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

46.70

5989-3068 in Drug Discovery

Included in Screening Libraries

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5989-3068 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5989-3068?
Check Price and Availability of 5989-3068, 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 5989-3068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5989-3068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5989-3068
  • 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 5989-3068 available by request