[ CAS No. 88111-63-1 ] {[proInfo.proName]}

Name: 88111-63-1|3-Isopropoxypyridine|95%
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SKU: A199030
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3d Animation Molecule Structure of 88111-63-1

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Quality Control of [ 88111-63-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 88111-63-1 ]

SDS Specification

Alternatived Products of [ 88111-63-1 ]

Product Details of [ 88111-63-1 ]

CAS No. :	88111-63-1	MDL No. :	MFCD18384410
Formula :	C₈H₁₁NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HSAWPCNJLDNOEM-UHFFFAOYSA-N
M.W :	137.18	Pubchem ID :	11355508
Synonyms :

Calculated chemistry of [ 88111-63-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.34
TPSA :	22.12 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	1.66

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.02 mg/ml ; 0.00741 mol/l
Class :	Soluble
Log S (Ali) :	-1.87
Solubility :	1.84 mg/ml ; 0.0134 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.38 mg/ml ; 0.00277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Safety of [ 88111-63-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 88111-63-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 88111-63-1 ]
Downstream synthetic route of [ 88111-63-1 ]

[ 88111-63-1 ] Synthesis Path-Upstream 1~3

1
[ 1120-90-7 ]
[ 67-63-0 ]
[ 88111-63-1 ]

Reference： [1] Organic letters, 2002, vol. 4, # 6, p. 973 - 976
[2] RSC Advances, 2016, vol. 6, # 88, p. 85186 - 85193

2
[ 1120-90-7 ]
[ 66-71-7 ]
[ 67-63-0 ]
[ 88111-63-1 ]

Reference： [1] Patent: US2003/65187, 2003, A1,

3
[ 109-00-2 ]
[ 75-29-6 ]
[ 88111-63-1 ]

Reference： [1] Journal fuer Praktische Chemie (Leipzig), 1957, vol. 4, p. 147,155

[ 88111-63-1 ] Synthesis Path-Downstream 1~3

1
[ 109-00-2 ]
[ 75-29-6 ]
[ 88111-63-1 ]

Reference： [1]Journal fur praktische Chemie (Leipzig 1954),1957,vol. 4,p. 147,155

2
[ 1120-90-7 ]
[ 67-63-0 ]
[ 88111-63-1 ]

Reference： [1]Organic letters,2002,vol. 4,p. 973 - 976
[2]RSC Advances,2016,vol. 6,p. 85186 - 85193

3
[ 1120-90-7 ]
[ 66-71-7 ]
[ 67-63-0 ]
[ 88111-63-1 ]

Yield	Reaction Conditions	Operation in experiment
92%	With CuI; caesium carbonate;	Example 171 3-Isopropyloxypyridine A test tube was charged with CuI (20 mg, 0.10 mmol, 0.10 equiv), 1,10-phenanthroline (36 mg, 0.20 mmol, 0.20 equiv), Cs2CO3 (652 mg, 2.0 mmol, 2.0 equiv), 3-iodopyridine (205 mg, 1.0 mmol, 1.0 equiv) and iso-propanol (1.0 mL, 13 mmol, 13 equiv). The test tube was sealed and the reaction mixture was stirred at 110 C. for 21 h. The resulting suspension was cooled to room temperature and filtered through a 0.51 cm pad of silica gel, eluding with diethyl ether. The filtrate was concentrated in vacuo. Purification of the residue by flash chromatography on silica gel (220 cm; pentane:diethyl ether 4:1) provided 126 mg (92% yield) of the title compound as a colorless oil.

Reference： [1]Patent: US2003/65187,2003,A1

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Technical Information

• Acetal Formation • Chichibabin Reaction • Esters Are Reduced by LiAlH4 to Give Alcohols • Esters Hydrolyze to Carboxylic Acids and Alcohols • Ether Synthesis by Oxymercuration-Demercuration • Ethers Synthesis from Alcohols with Strong Acids • Grignard Reagents Transform Esters into Alcohols • Hantzsch Pyridine Synthesis • Nomenclature of Ethers • Preparation of Amines • Preparation of Ethers • Primary Ether Cleavage with Strong Nucleophilic Acids • Pyridines React with Grignard or Organolithium Reagents • Reactions of Ethers • Ring Opening of Oxacyclopropane • Synthesis of Alcohols from Tertiary Ethers • The Nucleophilic Opening of Oxacyclopropanes

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