82657-71-4

Basic information

• Product Name: (4-propan-2-yloxyphenyl)methanol
• Synonyms: (4-propan-2-yloxyphenyl)methanol
• CAS NO: 82657-71-4
• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.217
• Mol File: 82657-71-4.mol
• Article Data: 11

Chemical Properties

• Melting Point: 27-28 °C
• Boiling Point: 272.1°Cat760mmHg
• Flash Point: 114°C
• Appearance: /
• Density: 1.034g/cm³
• Vapor Pressure: 0.00304mmHg at 25°C
• Refractive Index: 1.517
• PKA: 14.68±0.10(Predicted)
• CAS DataBase Reference: (4-propan-2-yloxyphenyl)methanol(CAS DataBase Reference)
• NIST Chemistry Reference: (4-propan-2-yloxyphenyl)methanol(82657-71-4)
• EPA Substance Registry System: (4-propan-2-yloxyphenyl)methanol(82657-71-4)

Safety Data

• Hazardous Substances Data: 82657-71-4(Hazardous Substances Data)

Usage

InChI:InChI=1/C10H14O2/c1-8(2)12-10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3

Upstream product

• 122488-52-2 ethyl 4-isopropoxybenzoate 
• 122-03-2 (4-isopropylbenzaldehyde) 
• 120-47-8 Ethyl 4-hydroxybenzoate 
• 18962-05-5 4-isopropoxybenzaldehyde 
• 13205-46-4 4-isopropoxybenzoic acid 
• 623-05-2 (4-hydroxyphenyl)methanol 
• 75-26-3 isopropyl bromide 
• 123-08-0 4-hydroxy-benzaldehyde 

Downstream Products

• 40141-12-6 1-(Chloromethyl)-4-(1-methylethoxy)benzene 
• 72729-52-3 1-(bromomethyl)-4-isopropoxybenzene 
• 870724-40-6 [2-(4-isopropoxybenzyloxy)phenoxy]acetic acid methyl ester 
• 870724-41-7 [2-(4-isopropoxybenzyloxy)phenoxy]acetic acid 
• 870724-42-8 N-[2-(2,6-dimethoxyphenoxy)ethyl]-2-[2-(4-isopropoxybenzyloxy)phenoxy]acetamide 
• 122488-58-8 6-Chloro-9-(4-isopropoxy-benzyl)-2-trifluoromethyl-9H-purine 
• 620600-57-9 (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[2-(4-{2-[(4-isopropoxybenzyl)oxy]ethoxy}phenyl)ethyl]-1,3-oxazolidin-2-one 
• 102606-92-8 4-isopropoxybenzyl acetate 
• 1417423-57-4 2-(4-isopropoxybenzyl)-1,3,5-trimethoxybenzene 
• 454678-80-9 1-(cyclopropylmethyl)-3-(β-D-glucopyranosyloxy)-4-[(4-isopropoxyphenyl)methyl]-5-methyl-1H-pyrazole 

Relevant articles and documents

COMPOUNDS, SALTS THEREOF AND METHODS FOR TREATMENT OF DISEASES

The present disclosure relates to compounds according to Formula (I), treating diseases.

COMPOUNDS, SALTS THEREOF AND METHODS FOR TREATMENT OF DISEASES

The present disclosure relates to compounds according to Formulae disclosed herein, useful for treating diseases.

Ligand Specific Efficiency (LSE) Index for PET Tracer Optimization

Ligand efficiency indices are widely used to guide chemical optimization in drug discovery, due to their predictive value in the early steps of optimization. At later stages, however, as more complex properties become critical for success, indices relying on calculated, rather than experimental, parameters become less informative. This problem is particularly acute when developing positron emission tomography (PET) imaging agents, for which nonspecific binding (NSB) to membranes and non-target proteins is a frequent cause of failure. NSB cannot be predicted using in silico parameters. To address this gap, we explored the use of the experimentally determined chromatographic hydrophobicity index on immobilized artificial membranes, CHI(IAM), to guide the optimization of NSB. The ligand specific efficiency (LSE) index was defined as the ratio between affinity (pIC50or pKd) and the logarithmic value of CHI(IAM). It allows for quantification of binding affinity to the target of interest, relative to NSB. Its use was illustrated by the optimization of PET tracer candidates for the prostacyclin receptor.