8013-2787 Screening compound: methyl 3,3,3-trifluoro-2-hydroxy-2-(4-hydroxynaphthalen-1-yl)propanoate

8013-2787 Screening compound: methyl 3,3,3-trifluoro-2-hydroxy-2-(4-hydroxynaphthalen-1-yl)propanoate
8013-2787 Screening compound: methyl 3,3,3-trifluoro-2-hydroxy-2-(4-hydroxynaphthalen-1-yl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2787
methyl 3,3,3-trifluoro-2-hydroxy-2-(4-hydroxynaphthalen-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

8013-2787

Molecular Formula

C14H11F3O4 (C14 H11 F3 O4)

Compound Name

methyl 3,3,3-trifluoro-2-hydroxy-2-(4-hydroxynaphthalen-1-yl)propanoate

IUPAC name

methyl 333-trifluoro-2-hydroxy-2-(4-hydroxynaphthalen-1-yl)propanoate

SMILES

COC(C(C(F)(F)F)(c(c1ccccc11)ccc1O)O)=O

InChI

InChI=1S/C14H11F3O4/c1-21-12(19)13(20,14(15,16)17)10-6-7-11(18)9-5-3-2-4-8(9)10/h2-7,18,20H,1H3/t13-/m1/s1

InChI Key

FOFUXVOTTMXRPK-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD03764145

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

300.23

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.710

Distribution Coefficient, logD

2.708

Water Solubility, LogSw

-2.77

Polar Surface Area

52.757

Acid Dissociation Constant (pKa)

9.88

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.40

8013-2787 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 8013-2787 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2787?
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What is the minimum amount of 8013-2787 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2787
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2787
  • 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 8013-2787 available by request