5491-0180 Screening compound: methyl 4-{3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy}benzoate

5491-0180 Screening compound: methyl 4-{3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy}benzoate
5491-0180 Screening compound: methyl 4-{3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5491-0180
methyl 4-{3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy}benzoate

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

5491-0180

Molecular Formula

C15H23NO6 (C15 H23 NO6)

Compound Name

methyl 4-{3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy}benzoate

IUPAC name

methyl 4-{3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy}benzoate

SMILES

COC(c(cc1)ccc1OCC(CN(CCO)CCO)O)=O

InChI

InChI=1S/C15H23NO6/c1-21-15(20)12-2-4-14(5-3-12)22-11-13(19)10-16(6-8-17)7-9-18/h2-5,13,17-19H,6-11H2,1H3/t13-/m0/s1

InChI Key

DGJAVMBYZVZEAL-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD01408189

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

313.35

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.800

Distribution Coefficient, logD

0.651

Water Solubility, LogSw

-1.32

Polar Surface Area

82.782

Acid Dissociation Constant (pKa)

14.86

Base Dissociation Constant (pKb)

7.01

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

53.30

5491-0180 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 5491-0180 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5491-0180?
Check Price and Availability of 5491-0180, 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 5491-0180 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5491-0180
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5491-0180
  • 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 5491-0180 available by request