[ CAS No. 62674-71-9 ] {[proInfo.proName]}

Name: 62674-71-9|2-Iodo-6-methylpyridine|98%
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SKU: A100612
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2D 3D

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Quality Control of [ 62674-71-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 62674-71-9 ]

SDS Specification

Alternatived Products of [ 62674-71-9 ]

Product Details of [ 62674-71-9 ]

CAS No. :	62674-71-9	MDL No. :	MFCD11044364
Formula :	C₆H₆IN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NRQIFSBIYCSMQV-UHFFFAOYSA-N
M.W :	219.02	Pubchem ID :	12318009
Synonyms :

Calculated chemistry of [ 62674-71-9 ]

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.92
TPSA :	12.89 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.222 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (Ali) :	-1.87
Solubility :	2.98 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0936 mg/ml ; 0.000428 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

Safety of [ 62674-71-9 ]

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

Application In Synthesis of [ 62674-71-9 ]

* 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 [ 62674-71-9 ]
Downstream synthetic route of [ 62674-71-9 ]

[ 62674-71-9 ] Synthesis Path-Upstream 1~7

1
[ 62674-71-9 ]
[ 1824-81-3 ]

Reference： [1] Advanced Synthesis and Catalysis, 2009, vol. 351, # 11-12, p. 1722 - 1726

2
[ 1161941-06-5 ]
[ 62674-71-9 ]

Reference： [1] Journal of Organic Chemistry, 2009, vol. 74, # 13, p. 4893 - 4895

3
[ 5315-25-3 ]
[ 62674-71-9 ]

Reference： [1] European Journal of Organic Chemistry, 2002, # 24, p. 4181 - 4184
[2] Journal of Organic Chemistry, 2005, vol. 70, # 17, p. 6904 - 6906
[3] Inorganica Chimica Acta, 2011, vol. 366, # 1, p. 147 - 153

4
[ 5315-25-3 ]
[ 75-36-5 ]
[ 62674-71-9 ]

Yield	Reaction Conditions	Operation in experiment
94%	With sodium iodide In acetonitrile	Preparation 9 2-Iodo-6-methylpyridine (10b) To a solution of 2-bromo-6-methylpyridine (2.0 g, 11.6 mmol) and sodium iodide (2.78 g, 18.6 mmol) in dry acetonitrile (13 mL) was added acetyl chloride (1.9 g, 24.4 mmol) dropwise, and the resulting light yellow suspension was heated to reflux. G.C. analysis after 16 hours at reflux indicated only 50percent conversion. Added additional acetyl chloride (1 equivalent) and sodium iodide (0.8 equivalent) and refluxed for 16 hours. G.C. analysis indicated 90percent conversion to desired product in addition to the expected bromo and chloro by-products. The reaction was cooled to room temperature, diluted with aqueous potassium carbonate and sodium bisulfite (75 mL, 10 and 5percent respectively), and extracted with diethyl ether (2*75 mL). The organics were combined, washed with the carbonate/bisulfite solution, dried (sodium sulfate), filtered, and the solvent evaporated under reduced pressure to give 2.39 g (94percent) of crude product as a dark oil. Used without further purification. ¹H NMR (CDCl₃) δ2.52 (s, 3H,), 7.10 (d, 1H, J=7.51 Hz), 7.20 (t, 1H, J=7.69 Hz, J=7.51 Hz), 7.58 (d, 1H, J=7.69 Hz). (Tetrahedron Lett. 1990, 31, 6757)

Reference： [1] Patent: US2002/19370, 2002, A1,

5
[ 154447-04-8 ]
[ 62674-71-9 ]

Reference： [1] Journal of Organic Chemistry, 2009, vol. 74, # 13, p. 4893 - 4895

6
[ 18368-63-3 ]
[ 62674-71-9 ]

Reference： [1] European Journal of Organic Chemistry, 2002, # 24, p. 4181 - 4184
[2] European Journal of Organic Chemistry, 2002, # 24, p. 4181 - 4184

7
[ 109-06-8 ]
[ 62674-71-9 ]

Reference： [1] Journal of Organometallic Chemistry, 1981, vol. 214, # 1, p. 53 - 64

[ 62674-71-9 ] Synthesis Path-Downstream 1~32

1
[ 109-06-8 ]
[ 62674-71-9 ]

Reference： [1]Journal of Organometallic Chemistry,1981,vol. 214,p. 53 - 64

4
[ 18368-63-3 ]
[ 62674-71-9 ]

Reference： [1]European Journal of Organic Chemistry,2002,p. 4181 - 4184
[2]European Journal of Organic Chemistry,2002,p. 4181 - 4184

5
[ 5315-25-3 ]
[ 62674-71-9 ]

Reference： [1]European Journal of Organic Chemistry,2002,p. 4181 - 4184
[2]Journal of Organic Chemistry,2005,vol. 70,p. 6904 - 6906
[3]Inorganica Chimica Acta,2011,vol. 366,p. 147 - 153

6
[ 62674-71-9 ]
[ 4381-25-3 ]
N-(6-methyl-2-pyridinyl)-S-methyl-S-phenylsulfoximine [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2005,vol. 70,p. 6904 - 6906

7
[ 5315-25-3 ]
[ 75-36-5 ]
[ 62674-71-9 ]

Yield	Reaction Conditions	Operation in experiment
2.39 g (94%)	With sodium iodide; In acetonitrile;	Preparation 9 2-Iodo-6-methylpyridine (10b) To a solution of 2-bromo-6-methylpyridine (2.0 g, 11.6 mmol) and sodium iodide (2.78 g, 18.6 mmol) in dry acetonitrile (13 mL) was added acetyl chloride (1.9 g, 24.4 mmol) dropwise, and the resulting light yellow suspension was heated to reflux. G.C. analysis after 16 hours at reflux indicated only 50percent conversion. Added additional acetyl chloride (1 equivalent) and sodium iodide (0.8 equivalent) and refluxed for 16 hours. G.C. analysis indicated 90percent conversion to desired product in addition to the expected bromo and chloro by-products. The reaction was cooled to room temperature, diluted with aqueous potassium carbonate and sodium bisulfite (75 mL, 10 and 5percent respectively), and extracted with diethyl ether (2*75 mL). The organics were combined, washed with the carbonate/bisulfite solution, dried (sodium sulfate), filtered, and the solvent evaporated under reduced pressure to give 2.39 g (94percent) of crude product as a dark oil. Used without further purification. 1H NMR (CDCl3) delta2.52 (s, 3H,), 7.10 (d, 1H, J=7.51 Hz), 7.20 (t, 1H, J=7.69 Hz, J=7.51 Hz), 7.58 (d, 1H, J=7.69 Hz). (Tetrahedron Lett. 1990, 31, 6757)

Reference： [1]Patent: US2002/19370,2002,A1

8
[ 62674-71-9 ]
2-(3,4-dimethoxyphenyl)ethylcarbonyloxy-Merrifield resin [ No CAS ]
{2-[N-Boc-N-trimethylsilylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzylidene}-bis(η⁵-cyclopentadienyl)titanium [ No CAS ]
[ 1007351-80-5 ]