[ CAS No. 1129-30-2 ] {[proInfo.proName]}

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Quality Control of [ 1129-30-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1129-30-2 ]

SDS Specification

Alternatived Products of [ 1129-30-2 ]

Product Details of [ 1129-30-2 ]

CAS No. :	1129-30-2	MDL No. :	MFCD00006304
Formula :	C₉H₉NO₂	Boiling Point :	-
Linear Structure Formula :	NC₅H₃(C(CH₃)O)₂	InChI Key :	BEZVGIHGZPLGBL-UHFFFAOYSA-N
M.W :	163.17	Pubchem ID :	70790
Synonyms :

Calculated chemistry of [ 1129-30-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.63
TPSA :	47.03 ?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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	1.49
Log Po/w (MLOGP) :	-0.19
Log Po/w (SILICOS-IT) :	1.99
Consensus Log Po/w :	1.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	3.65 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	5.63 mg/ml ; 0.0345 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.335 mg/ml ; 0.00206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Safety of [ 1129-30-2 ]

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 [ 1129-30-2 ]

* 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 [ 1129-30-2 ]
Downstream synthetic route of [ 1129-30-2 ]

[ 1129-30-2 ] Synthesis Path-Upstream 1~1

1
[ 1129-30-2 ]
[ 935-28-4 ]

Yield	Reaction Conditions	Operation in experiment
93%	Stage #1: With hydrazine In diethylene glycol at 170℃; for 0.5 h; Stage #2: With potassium hydroxide In diethylene glycol at 20 - 200℃; for 2 h;	2, 6-Diacetylpyridine (2g) was dissolved in diethyleneglycol(50mut) with hydrazine monohydrate (3.6ml). The reaction mixture was heated at170 C for 30 min. The reaction mixture was then cooled to room temperature for the addition of potassium hydroxide (3.1g), then heated at200 C for 2h when the reaction mixtue lost all colour. The reaction mixture was then cooled to room temperature and poured onto water. The mixture was extracted with ether, organics combined, washed with brine, dried(MgS04) and concentrated to give desired product (1.5g, 93percent), AH(CDCI3) 1.29 (6H, t, J7. 6Hz), 2.76- 2.82 (4H, q, J 7.6Hz), 6.96 (2H, d, J 7.6Hz), 7.50 (1 H, t, J 7.6Hz).
58%	With sodium hydroxide; hydrazine In diethylene glycol at 120℃; for 16 h;	A mixture of NaOH (14.7 g, 0.37 mol), hydrazine monohydrate (15 ml) and 2,6-diacetylpyridine (6g, 36.8 mmol) suspended in diethylene glycol (27 ml_) was cautiously heated to 120 °C for 16 hours. The mixture was cooled to room temperature and partitioned between H₂O and ether. The ether extracts were washed with 1 N NaOH, dried over MgSO₄ and concentrated to a clear oil. Flash column chromatography (0percent to 15percent EtOAc in hexanes) gave the product as a clear oil (2.9 g, 58percent). ¹H NMR (400 MHz, CDCI₃): 5 1.29 (t, J=7.8 Hz, 3 H), 2.80 (d, J=7.8 Hz, 2 H), 6.97 (d, J=2.0 Hz, 2 H), 7.51 (t, J=7.6 Hz, 1 H). 2,6-Diethyl-pyridine has also been prepared as follows:A solution of ethylmagnesium bromide in ethyl ether [prepared from Mg (16.5 g, 0.68 mol) and ethyl bromide (50 mL, 0.68 mol) in 500 ml_ of ether] was added dropwise to a mixture of 2,6-dichloropyridine (50 g, 0.34 mol) and NiCI₂(dppp) (1.0 g, 2 mol) in anhydrous ethyl ether(500 mL).at 0 °C unde₍r N₃ atmosphere. After addition, the resulting mixture was stirred,. , ' >.,"?, '['A V ' "' > 'ambient temperature oveifngh'tj was then heated to reflux for about 3 hours. The suspensiatonwas poured into cushed ice (200 g) and the mixture was saturated with NH₄CI. The organic layer was separated and the aqueous phase was extracted with ether (200 mL x 3). The combined organic layers were washed with water, brine, dried over Na₂SO₄ and concentrated to give the product (41 .1 g, 89percent).

Reference： [1] Patent: WO2005/49023, 2005, A1, . Location in patent: Page/Page column 58
[2] Egyptian Journal of Chemistry, 2000, vol. 43, # 4, p. 297 - 308
[3] Patent: WO2006/18725, 2006, A1, . Location in patent: Page/Page column 119
[4] Collection of Czechoslovak Chemical Communications, 1959, vol. 24, p. 36,43
[5] Archiv der Pharmazie, 1980, vol. 313, # 4, p. 307 - 310
[6] Egyptian Journal of Chemistry, 2000, vol. 43, # 4, p. 297 - 308

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Technical Information

? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

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