[ CAS No. 5159-41-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

2D 3D

Structure of 5159-41-1 * Storage: {[proInfo.prStorage]}

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	Login	Inquiry	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price) ]}	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price) ]}	{[ item.pr_usastock ]}		{[ item.pr_chinastock ]}	{[ item.pr_remark ]}	Login		Inquiry

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

For Research Only 120K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 5159-41-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 5159-41-1 ]

SDS Specification

Alternatived Products of [ 5159-41-1 ]

Product Details of [ 5159-41-1 ]

CAS No. :	5159-41-1	MDL No. :	MFCD00004610
Formula :	C₇H₇IO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WZCXOBMFBKSSFA-UHFFFAOYSA-N
M.W :	234.03	Pubchem ID :	107629
Synonyms :		Chemical Name :	2-Iodobenzyl alcohol

Calculated chemistry of [ 5159-41-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.29
TPSA :	20.23 ?2

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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.253 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (Ali) :	-2.03
Solubility :	2.18 mg/ml ; 0.00932 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.153 mg/ml ; 0.000655 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.54

Safety of [ 5159-41-1 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5159-41-1 ]

* 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.

Downstream synthetic route of [ 5159-41-1 ]

[ 5159-41-1 ] Synthesis Path-Downstream 1~6

1
[ 2480-23-1 ]
[ 5159-41-1 ]
[ 219644-99-2 ]

Reference： [1]Journal of the American Chemical Society,1998,vol. 120,p. 12459 - 12467

2
[ 5918-93-4 ]
[ 5159-41-1 ]
4-(2-(hydroxymethyl)phenyl)-1H-imidazol-2(3H)-one [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2007,vol. 129,p. 7768 - 7769

3
[ 1025707-93-0 ]
[ 5159-41-1 ]
[ 139697-95-3 ]

Reference： [1]Organic Letters,2012,vol. 14,p. 4998 - 5001,4

4
[ 5159-41-1 ]
[ 26638-43-7 ]
methyl 2-(2-iodobenzyloxysulfonyl)benzoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
21%		General procedure: To a suspension of NaH (60% dispersion in oil, 297 mg) in THF (7 mL), was added a solution of o-iodobenzyl alcohol (1,4 g, 6.0 mmol) in THF (12 mL). Effervescence occurred and the mixture was stirred at room temperature for 20 min. A solution of the arylsulfonyl chloride (9.0 mmol) in THF (10 mL) was added and the mixture stirred for 24 h. Water (30 mL) was added and the mixture extracted with ether (3 x 25 mL), dried (MgSO4) and the solvent evaporated. The residue was purified by column chromatography or crystallisation.

Reference： [1]Tetrahedron,2015,vol. 71,p. 6701 - 6719

5
[ 5159-41-1 ]
[ 26638-43-7 ]
[ 4445-34-5 ]
[ 38399-64-3 ]

Reference： [1]Tetrahedron,2015,vol. 71,p. 6701 - 6719

6
[ 5159-41-1 ]
[ 16619-14-0 ]
[ 14802-18-7 ]
[ 104014-46-2 ]

Reference： [1]Tetrahedron,2016,vol. 72,p. 7875 - 7887

Recommend Products

Same Skeleton Products

Related Products

Isomers

Technical Information

? Alkyl Halide Occurrence ? Appel Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Friedel-Crafts Reaction ? General Reactivity ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Jones Oxidation ? Kinetics of Alkyl Halides ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Preparation of Alcohols ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Alcohols ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Swern Oxidation ? Vilsmeier-Haack Reaction

Historical Records

Related Functional Groups of
[ 5159-41-1 ]

Aryls

[ 18282-51-4 ]

(4-Iodophenyl)methanol

Similarity: 0.89

[ 1260242-01-0 ]

(5-Iodo-2-methylphenyl)methanol

Similarity: 0.86

[ 53279-79-1 ]

(3,5-Diiodophenyl)methanol

Similarity: 0.84

[ 26059-40-5 ]

2-(2-Iodophenyl)ethan-1-ol

Similarity: 0.82

[ 877264-43-2 ]

(5-Fluoro-2-iodophenyl)methanol

Similarity: 0.80

Alcohols