5491-0168 Screening compound: 1-[bis(2-hydroxyethyl)amino]-3-(4-isopropylphenoxy)-2-propanol

5491-0168 Screening compound: 1-[bis(2-hydroxyethyl)amino]-3-(4-isopropylphenoxy)-2-propanol
5491-0168 Screening compound: 1-[bis(2-hydroxyethyl)amino]-3-(4-isopropylphenoxy)-2-propanol alternative view

Chemical Structure Depiction of ChemDiv screening compound 5491-0168
1-[bis(2-hydroxyethyl)amino]-3-(4-isopropylphenoxy)-2-propanol

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

5491-0168

Molecular Formula

C16H27NO4 (C16 H27 NO4)

Compound Name

1-[bis(2-hydroxyethyl)amino]-3-(4-isopropylphenoxy)-2-propanol

IUPAC name

1-[bis(2-hydroxyethyl)amino]-3-[4-(propan-2-yl)phenoxy]propan-2-ol

SMILES

CC(C)c(cc1)ccc1OCC(CN(CCO)CCO)O

InChI

InChI=1S/C16H27NO4/c1-13(2)14-3-5-16(6-4-14)21-12-15(20)11-17(7-9-18)8-10-19/h3-6,13,15,18-20H,7-12H2,1-2H3/t15-/m0/s1

InChI Key

HQUGCCLHWWKUBN-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD00412062

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

297.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.048

Distribution Coefficient, logD

1.899

Water Solubility, LogSw

-2.07

Polar Surface Area

61.608

Acid Dissociation Constant (pKa)

14.86

Base Dissociation Constant (pKb)

7.01

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

62.50

5491-0168 in Drug Discovery

Included in Screening Libraries

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

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 5491-0168 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5491-0168?
Check Price and Availability of 5491-0168, 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 5491-0168 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5491-0168
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5491-0168
  • 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 5491-0168 available by request