[ CAS No. 161987-58-2 ] {[proInfo.proName]}

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Quality Control of [ 161987-58-2 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 161987-58-2 ]

Product Details of [ 161987-58-2 ]

CAS No. :	161987-58-2	MDL No. :	MFCD15526877
Formula :	C₁₂H₁₆N₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	220.27	Pubchem ID :	-
Synonyms :

Safety of [ 161987-58-2 ]

Signal Word:		Class:
Precautionary Statements:		UN#:
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Application In Synthesis of [ 161987-58-2 ]

* 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 [ 161987-58-2 ]
Downstream synthetic route of [ 161987-58-2 ]

[ 161987-58-2 ] Synthesis Path-Upstream 1~1

1
[ 161987-58-2 ]
[ 65326-33-2 ]

Reference： [1] Tetrahedron, 1995, vol. 51, # 2, p. 635 - 648

[ 161987-58-2 ] Synthesis Path-Downstream 1~3

1
[ 1696-20-4 ]
[ 86847-59-8 ]
[ 161987-58-2 ]

Reference： [1]Tetrahedron,1995,vol. 51,p. 635 - 648

2
[ 161987-58-2 ]
[ 65326-33-2 ]

Reference： [1]Tetrahedron,1995,vol. 51,p. 635 - 648

3
[ 78191-00-1 ]
[ 86847-59-8 ]
[ 161987-58-2 ]

Yield	Reaction Conditions	Operation in experiment
65%		N-(3-Acetylpyridin-2-yl)pivalamide: To a solution of N-(pyridin-2-yl)pivalamide (2.0 g, 11.22 mmoles) in THF at -78 C was added 9.4 mL (2.1 eq) of n-BuLi. The resulting mixture was stirred at 0 C for 3 hours. The reaction mixture was then cooled to -78 C after which N- methoxy-N-methylacetamide (1.2 g, 1.1 eq) was added as a solution in THF. The resulting mixture was stirred at room temperature for 2 hours. It was then quenched into ice-H20. The resulting mixture was extracted with CH2C12 (3X 20 mL) and the combined organic extracts were washed with H20 (2x 20 mL), brine (lx 20 mL), then dried over MgSC^. Concentration and purification by MPLC gave N-(3-acetylpyridin-2-yl)pivalamide (1.62 g, 65%).Spectroscopic data: 1H NMR (300 MHz, CDC13) delta ppm 1.36 (s, 9 H) 2.65 (s, 3 H) 7.09 (dd, J=7.76, 4.83 Hz, 1 H) 8.17 (dd, J=7.76, 1.90 Hz, 1 H) 8.64 (dd, J=4.69, 2.05 Hz, 1 H) 11.49 (br. s., 1 H).
50%		To a solution of 2-PivNH pyridine (2.82 g, 16 mmol) in THF (40 mL) was added n-BuLi dropwise at -78 0C. After addition, the mixture was warmed to 0 0C (ice bath) and stirred for 2 h. The mixture was cooled to -78 0C, and a solution of 7V-methoxy-N- 5 methylacetamide (2.0 g, 19 mmol) in THF (10 mL) was added. The mixture was stirred for 10 min and warmed to rt overnight. The reaction was quenched by the addition of NH4Cl (30 mL), extracted with Et2O (30 mL), washed NaHCO3, brine, and dried over Na2SO4. The crude product was purified by flash chromatography (50%?100% EtOAc in hexanes) to afford a white solid (1.75 g, 50%). mp: 67-68 0C. IR (neat, cm"1): 3268, 10 2967, 1710, 1694, 1663, 1580, 1504, 1450, 1263, 1153. 1H NMR (300 MHz, CDCl3) delta 11.53 (IH, s), 8.66 (IH, dd, J=4.7, 1.8 Hz), 8.19 (IH, dd, J=7.9, 2.0 Hz), 7.10 (IH, dd, J = 7.9, 4.8 Hz), 2.67 (3H, s), 1.37 (9H, s). 13C NMR (100 MHz, CDCl3) delta 201.1, 176.9, 153.7, 152.2, 140.0, 118.1, 40.7, 28.1, 27.5. HRMS (ESI) calc'd for Ci2Hi6N2O2 ([M]+) 220.1211. Found: 220.1211

Reference： [1]Patent: WO2011/41287,2011,A1 .Location in patent: Page/Page column 31-32
[2]Journal of Organic Chemistry,2007,vol. 72,p. 5152 - 5160
[3]Patent: WO2008/22467,2008,A1 .Location in patent: Page/Page column 119; 120

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
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P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
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P230	Keep wetted
P231	Handle under inert gas.
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P233	Keep container tightly closed.
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Code	Phrase
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P321
P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
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Ghs Hazard Statements

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
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H361d	Suspected of damaging the unborn child
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H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
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. 161987-58-2 ] {[proInfo.proName]}

Quality Control of [ 161987-58-2 ]

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Application In Synthesis of [ 161987-58-2 ]

[ 161987-58-2 ] Synthesis Path-Upstream 1~1

[ 161987-58-2 ] Synthesis Path-Downstream 1~3

Precautionary Statements-General

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