[ CAS No. 56029-45-9 ]

Name: 56029-45-9|6-(tert-Butyl)nicotinonitrile|95+%
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SKU: A609224
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3d Animation Molecule Structure of 56029-45-9

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Quality Control of [ 56029-45-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 56029-45-9 ]

Product Details of [ 56029-45-9 ]

CAS No. :	56029-45-9	MDL No. :	MFCD11845758
Formula :	C₁₀H₁₂N₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHHURKBLEGFPPB-UHFFFAOYSA-N
M.W :	160.22	Pubchem ID :	19425185
Synonyms :

Calculated chemistry of [ 56029-45-9 ]

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.22
TPSA :	36.68 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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	2.28
Log Po/w (WLOGP) :	2.25
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.428 mg/ml ; 0.00267 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.329 mg/ml ; 0.00205 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.0787 mg/ml ; 0.000491 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Safety of [ 56029-45-9 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501	UN#:	3276
Hazard Statements:	H301-H312-H315-H318-H332-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 56029-45-9 ]

* 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 [ 56029-45-9 ]
Downstream synthetic route of [ 56029-45-9 ]

[ 56029-45-9 ] Synthesis Path-Upstream 1~1

1
[ 56029-45-9 ]
[ 832715-99-8 ]

Reference： [1] Patent: WO2005/7658, 2005, A2, . Location in patent: Page 229

[ 56029-45-9 ] Synthesis Path-Downstream 1~2

1
[ 56029-45-9 ]
[ 832715-99-8 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride; In water; at 80℃;	In a 5 mL reaction vial was placed 6-tert-butyl-nicotinonitrile (160 mg) and 1. 5 mL of conc. HCI. The mixture was heated overnight at 80C. The resulting mixture was concentrated under vacuum. The residue was purified by HPLC. H NMR (CDC13, 400 MHZ) 8 1. 49 (s, 9H), 7. 81 (d, 1H), 8.76 (m, 1H), 9. 48 (s, 1H). Exact mass calculated for DOT 179. 09, found 180. 2 (MH+).

Reference： [1]Patent: WO2005/7658,2005,A2 .Location in patent: Page 229

2
[ 677-22-5 ]
[ 139585-70-9 ]
[ 56029-45-9 ]

Yield	Reaction Conditions	Operation in experiment
95%	Stage #1: 2-bromo-5-cyanopyridine With copper(l) iodide; lithium bromide for 0.5h; Inert atmosphere; Schlenk technique; Stage #2: tert-butylmagnesium chloride In tetrahydrofuran at 0℃; for 12h;	3.1 Specific steps are as follows: (1) Add 1.83g (10mmol) of 2-bromo-5-cyanopyridine to the Schlenk bottle,Copper iodide 0.38g (2mmol),Lithium bromide 0.35g (4mmol),Blow nitrogen for 30 minutes,The mixture is dissolved in 25mL of anhydrous tetrahydrofuran at 0,Keep the temperature,Add dropwise a solution of tert-butylmagnesium chloride in tetrahydrofuran (15mL, 1M, 15mmol),Stir for 12 hours,Allow to gradually return to room temperature.After the reaction,After treatment, 2-tert-butyl-5-cyanopyridine is obtained,The yield was 95%.Using deuterated chloroform (CDCl3) as a reagent, the structure of 2-tert-butyl-5-cyanopyridine was characterized by a 500 MHz nuclear magnetic resonance instrument (hydrogen spectrum, 1H NMR).
91%	With copper(l) iodide; lithium bromide In tetrahydrofuran at 0 - 20℃; Inert atmosphere;

Reference： [1]Current Patent Assignee: CHINESE ACADEMY OF SCIENCES - CN113087660, 2021, A Location in patent: Paragraph 0135-0138
[2]Tao, Youhua; Li, Maosheng; Tao, Yue; Tang, Jiadong; Wang, Yanchao; Zhang, Xiaoyong; Wang, Xianhong [Journal of the American Chemical Society, 2019, vol. 141, # 1, p. 281 - 289]

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