[ CAS No. 98400-69-2 ] {[proInfo.proName]}

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Quality Control of [ 98400-69-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 98400-69-2 ]

SDS Specification

Alternatived Products of [ 98400-69-2 ]

Product Details of [ 98400-69-2 ]

CAS No. :	98400-69-2	MDL No. :	MFCD02179232
Formula :	C₁₀H₁₄N₂O₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DRZYCRFOGWMEES-UHFFFAOYSA-N
M.W :	194.23	Pubchem ID :	9990210
Synonyms :

Safety of [ 98400-69-2 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 98400-69-2 ]

* 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 [ 98400-69-2 ]
Downstream synthetic route of [ 98400-69-2 ]

[ 98400-69-2 ] Synthesis Path-Upstream 1~3

1
[ 124-38-9 ]
[ 98400-69-2 ]
[ 171178-34-0 ]

Yield	Reaction Conditions	Operation in experiment
35%	Stage #1: With n-butyllithium In tetrahydrofuran at -78 - 0℃; for 0.5 h; Inert atmosphere Stage #2: at -78 - 20℃; for 2 h;	To a stirred solution of BL (12 g, 0.06 mol) in dry THF (200 mL) under inert atmosphere was added n-butyl lithium (79.12 mL, 0.18 mol) at -78 °C. The reaction was warmed to 0 °C and stirred for 30 min. Carbon dioxide gas was added to the reaction mass at -78 °C for 1 h, then at RT for 1 h. The reaction was monitored by TLC. After complete consumption of the starting material, the reaction mass was diluted with water (200 mL) and washed with diethyl ether (2x150 mL). The aqueous layer was acidified with citric acid to pH~4. The obtained solid was filtered and dried under vacuum to afford BM (5.1 g, 35percent) as a white solid. *H NMR (400 MHz, DMSO-i: δ 11.76 (br s, 1H), 8.96 (s, 1H), 8.52 (d, / = 15.0 Hz, 1H), 8.22 (d, / = 15.0 Hz, 1H), 1.49 (s, 9H).
30%	Stage #1: With n-butyllithium; N,N,N,N,-tetramethylethylenediamine In tetrahydrofuran at -40 - 20℃; for 0.333333 h; Stage #2: at -78 - 20℃; for 3.25 h;	-Buli (1.6 M soln, 155 mL, 249 mmol) was added to a stirred solution of TMEDA (37.36 mL, 249 mmol) in THF AT-40 °C. The solution was allowed to come at room temperature over 10 min and stirred for another 10 min. The solution was cooled TO-78 °C. A solution OF PYRIDINE-4-YL-CARBAMIC acid-tert-butyl ester (117) (22 g, 113.26 mmol) in THF was added slowly. The solution was allowed to come at room temperature within 3 h. After stirring at room temperature for 15 min the solution was again cooled to -78 OC and a freshly crushed dry ice was added. The solution was allowed to come at room temperature, stirred for 30 min and poured into ice cold 10 percent NH4C1 solution. The solution was basified by IN NaOH solution and washed by dichloromethane. The pH of aqueous phase was adjusted to 4 by cold 10 percent HC1 solution. The solids formed were filtered, washed by water and dried under vacuum at room temperature to yield 16.3 g (30 percent) 4-tert-butoxycarbonylamino-nicotinic acid (118) as white solids. MP: 260 °C ; 1H- NMR (DMSO-d6): d 1.49 (s, 9H), 8.23 (d, J= 6.0 Hz, 1H), 8.55 (D, J= 6.0 Hz, 1H), 8. 96 (s, 1H); EIMS M/Z 238 (M+1).

Reference： [1] Journal of Medicinal Chemistry, 1999, vol. 42, # 16, p. 3023 - 3025
[2] Patent: WO2014/117090, 2014, A1, . Location in patent: Page/Page column 123-124
[3] Patent: WO2005/21546, 2005, A1, . Location in patent: Page/Page column 124; 207-208

2
[ 109-72-8 ]
[ 98400-69-2 ]
[ 171178-34-0 ]

Reference： [1] Patent: US5654307, 1997, A,

3
[ 594-19-4 ]
[ 98400-69-2 ]
[ 171178-34-0 ]

Yield	Reaction Conditions	Operation in experiment
64%	With carbon dioxide In tetrahydrofuran; pentane	B. 4-(Boc-amino)pyridine-3-carboxylic Acid. To a stirring solution of 4-(Boc-amino)pyridine (1.027 g, 5.30 mmol) in THF at -36 °C (internal temperature) was added a 1.7 M solution of t-butyl lithium in pentane(6.5 mL, 11 mmol), and the rate of addition was controlled so as to keep the internal temperature below -28 °C. After an additional hour (temperature kept between -30 °C and -50 °C) carbon dioxide (g) was bubbled through the solution and the cold bath was removed. After about 15 min, the mixture was poured into ice water and the aqueous phase was washed with dichloromethane. The pH was adjusted to 4-5 with citric acid and the resulting precipitate was washed with dichloromethane and methanol and dried in vacuo to give 0.811 g (64percent) of an off-white solid. ¹H-NMR IS-MS, m/e 239.0 (m+1)

Reference： [1] Patent: EP1140905, 2003, B1,

[ 98400-69-2 ] Synthesis Path-Downstream 1~2

1
[ 98400-69-2 ]
[ 1060812-84-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2012,vol. 20,p. 69 - 85

2
[ 98400-69-2 ]
[ 211029-67-3 ]

Yield	Reaction Conditions	Operation in experiment
	With n-butyllithium; N,N,N,N,-tetramethylethylenediamine; iodine; In tetrahydrofuran;	Reference Example 49 (3-iodo-pyridin-4-yl)-carbamic acid tert-butyl ester. To a solution of pyridin-4-yl-carbamic acid tert-butyl ester (14.8 g, 76.3 mmol) (reference example 44b) in THF (300 mL) is added N,N,N',N'-tetramethylethylene-diamine (34.5 mL, 230 mmol) and the solution cooled to -78 C. To this solution is added slowly (2.5M) n-butyllithium (91.5 mL, 230 mmol), the reaction temperature allowed to rise to -20 C. and the resulting mixture stirred for 1.5 hours. The mixture is cooled to -78 C. and a solution of iodine (29.04 g, 114 mmol) in THF (60 mL) is added then stirred for 10 min. The mixture is warmed to 20 C., stirred 30 min then diluted with ethyl acetate, washed with water, sat. sodium thiosulfate and brine, dried over MgSO4 and concentrated. The residue is purified by flash chromatography (eluding with 20% ethyl acetate in hexanes) to give 17.7 g of title compound as a light yellow crystalline solid. 1H NMR (CDCl3) delta 1.54 (s, 9H), 7.03 (bs, 1H), 8.10 (d, J=6 Hz, 1H), 8.34 (d, J=6 Hz, 1H), 8.74 (s, 1H). MS (EI) m/z 320 (M+).

Reference： [1]Patent: US6541505,2003,B1

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Isomers

Technical Information

? Acyl Group Substitution ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Complex Metal Hydride Reductions ? Hydride Reductions ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Amines ? Reactions of Amines ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction

Historical Records

Pharmaceutical Intermediates of
[ 98400-69-2 ]

Edoxaban Related Intermediates

[ 143150-92-9 ]

2-Bromo-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine

[ 273-70-1 ]

Thiazolo[5,4-c]pyridine

[ 259809-24-0 ]

5-Methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine

[ 365996-04-9 ]

tert-Butyl (3-mercaptopyridin-4-yl)carbamate

[ 1779-49-3 ]

Methyltriphenylphosphonium bromide

Related Functional Groups of
[ 98400-69-2 ]

Amides

[ 56700-70-0 ]

tert-Butyl pyridin-3-ylcarbamate

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[ 433711-95-6 ]

tert-Butyl (2-bromopyridin-4-yl)carbamate

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[ 116026-93-8 ]

tert-Butyl (3-formylpyridin-4-yl)carbamate

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[ 234108-73-7 ]

tert-Butyl 2-chloropyridine-4-carbamate

Similarity: 0.85

[ 262295-94-3 ]

tert-Butyl (2-cyanopyridin-4-yl)carbamate

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Amines

[ 56700-70-0 ]

tert-Butyl pyridin-3-ylcarbamate

Similarity: 0.91

[ 433711-95-6 ]

tert-Butyl (2-bromopyridin-4-yl)carbamate

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[ 116026-93-8 ]

tert-Butyl (3-formylpyridin-4-yl)carbamate

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[ 234108-73-7 ]

tert-Butyl 2-chloropyridine-4-carbamate

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[ 262295-94-3 ]

tert-Butyl (2-cyanopyridin-4-yl)carbamate

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Related Parent Nucleus of
[ 98400-69-2 ]

Pyridines

[ 56700-70-0 ]

tert-Butyl pyridin-3-ylcarbamate

Similarity: 0.91

[ 433711-95-6 ]

tert-Butyl (2-bromopyridin-4-yl)carbamate

Similarity: 0.87

[ 116026-93-8 ]

tert-Butyl (3-formylpyridin-4-yl)carbamate

Similarity: 0.86

[ 234108-73-7 ]

tert-Butyl 2-chloropyridine-4-carbamate

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[ 262295-94-3 ]

tert-Butyl (2-cyanopyridin-4-yl)carbamate

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Code	Phrase
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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.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
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P262	Do not get in eyes, on skin, or on clothing.
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P265	Wash skin thouroughly after handling.
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P285	In case of inadequate ventilation wear respiratory protection.
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P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
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P312	Call a POISON CENTER or doctor/physician if you feel unwell.
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P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
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P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
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P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
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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P406	Store in corrosive resistant/ container with a resistant inner liner.
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P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
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P501	Dispose of contents/container to ...
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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
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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
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H290	May be corrosive to metals
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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
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H332	Harmful if inhaled
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H340	May cause genetic defects
H341	Suspected of causing genetic defects
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H351	Suspected of causing cancer
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H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
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

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[ CAS No. 98400-69-2 ] {[proInfo.proName]}

Quality Control of [ 98400-69-2 ]

Related Doc. of [ 98400-69-2 ]

Product Details of [ 98400-69-2 ]

Safety of [ 98400-69-2 ]

Application In Synthesis of [ 98400-69-2 ]

[ 98400-69-2 ] Synthesis Path-Upstream 1~3

[ 98400-69-2 ] Synthesis Path-Downstream 1~2

Technical Information

Pharmaceutical Intermediates of [ 98400-69-2 ]

Edoxaban Related Intermediates

Related Functional Groups of [ 98400-69-2 ]

Amides

Amines

Related Parent Nucleus of [ 98400-69-2 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Pharmaceutical Intermediates of
[ 98400-69-2 ]

Related Functional Groups of
[ 98400-69-2 ]

Related Parent Nucleus of
[ 98400-69-2 ]