[ CAS No. 13737-04-7 ]

Name: 13737-04-7|2-(Trimethylsilyl)pyridine|98%
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Quality Control of [ 13737-04-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 13737-04-7 ]

SDS Specification

Alternatived Products of [ 13737-04-7 ]

Product Details of [ 13737-04-7 ]

CAS No. :	13737-04-7	MDL No. :	MFCD06797181
Formula :	C₈H₁₃NSi	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IBLKFJNZUSUTPB-UHFFFAOYSA-N
M.W :	151.28 g/mol	Pubchem ID :	139573
Synonyms :

Calculated chemistry of [ 13737-04-7 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.22
TPSA :	12.89 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	1.84

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.213 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.369 mg/ml ; 0.00244 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.0809 mg/ml ; 0.000535 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.99

Safety of [ 13737-04-7 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 13737-04-7 ]

* 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 [ 13737-04-7 ]
Downstream synthetic route of [ 13737-04-7 ]

[ 13737-04-7 ] Synthesis Path-Upstream 1~5

1
[ 109-04-6 ]
[ 75-77-4 ]
[ 13737-04-7 ]

Reference： [1] Inorganic Chemistry, 2017, vol. 56, # 10, p. 5930 - 5940
[2] Chemistry - A European Journal, 2010, vol. 16, # 41, p. 12425 - 12433
[3] Journal of Organometallic Chemistry, 1991, vol. 406, # 3, p. 283 - 298
[4] C. A., 1954, p. 2783
[5] , Gmelin Handbook: Si: MVol.C, 30, page 94 - 96,
[6] Australian Journal of Chemistry, 2013, vol. 66, # 2, p. 199 - 207

2
[ 109-09-1 ]
[ 75-77-4 ]
[ 13737-04-7 ]

Reference： [1] Chemische Berichte, 1992, vol. 125, # 5, p. 1131 - 1140
[2] C. A., 1954, p. 2783
[3] , Gmelin Handbook: Si: MVol.C, 30, page 94 - 96,

3
[ 110-86-1 ]
[ 75-77-4 ]
[ 13737-04-7 ]

Reference： [1] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 24, p. 3597 - 3600
[2] Journal of Organic Chemistry, 1984, vol. 49, # 20, p. 3857 - 3859

4
[ 110-86-1 ]
[ 75-77-4 ]
[ 13737-04-7 ]
[ 17379-37-2 ]
[ 18301-46-7 ]

Reference： [1] Journal of the Chemical Society, Chemical Communications, 1984, # 4, p. 257 - 258

5
[ 13737-04-7 ]
[ 29682-15-3 ]
[ 845827-15-8 ]

Yield	Reaction Conditions	Operation in experiment
48%	With tetrabutyl ammonium fluoride; N,N-dimethyl-formamide; silver(l) oxide In tetrahydrofuran at 90℃; for 18 h;	This compound is synthesized as described by adaptation of the following reference: Tye et al., Tet. Lett., 2008, 49, 3939. To a stirred suspension of methyl-5-bromo-2- pyridine carboxylate (0.25 g, 1.16 mmol) and 2-(trimethylsilyl)pyridine (0.48 mL), 3.48 mmol) in anhydrous N,N-dimethyl formamide (7.5 mL) is added silver (I) oxide (0.27 g, 1.16 mmol), allyl palladium chloride dimer (21 mg, 5 molpercent) and tetrabutyl ammonium fluoride (IM in THF, 0.116 mL). The reaction is heated at 90 ⁰C for 18 h. The reaction mixture is filtered and washed with EtOAc. The filtrate is concentrated under reduced pressure. Purification by column chromatography (silica, eluent DCM, 0- 2percent MeOH) gives 0.12g (48percent) of methyl 2,3'-bipyridine-6'-carboxylate. m/z = 215 [M⁺+H].

Reference： [1] Patent: WO2010/80357, 2010, A1, . Location in patent: Page/Page column 53

Related Products

Historical Records

Related Functional Groups of
[ 13737-04-7 ]

Organosilicon

[ 321155-39-9 ]

2-(Dimethyl(vinyl)silyl)pyridine

Similarity: 0.86

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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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H200	Unstable explosive
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H231	May react explosively even in the absence of air at elevated pressure and/or temperature
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H250	Catches fire spontaneously if exposed to air
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H261	In contact with water releases flammable gas
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H400	Very toxic to aquatic life
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H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 13737-04-7 ]

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Physicochemical Properties

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Medicinal Chemistry

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Application In Synthesis of [ 13737-04-7 ]

[ 13737-04-7 ] Synthesis Path-Upstream 1~5

[ 13737-04-7 ] Synthesis Path-Downstream 1~59

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[ 13737-04-7 ]