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[ CAS No. 13737-04-7 ] {[proInfo.proName]}

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Chemical Structure| 13737-04-7
Chemical Structure| 13737-04-7
Structure of 13737-04-7 * Storage: {[proInfo.prStorage]}
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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 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 Ų

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:
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 ]
YieldReaction ConditionsOperation 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
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[ 13737-04-7 ]

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