[ CAS No. 1266343-30-9 ]

Name: 5-Bromo-4-chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine
Brand: Ambeed
SKU: A614113
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Structure of 1266343-30-9 *Storage: {[proInfo.prStorage]}

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Quality Control of [ 1266343-30-9 ]

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COA GC NMR CNMR HPLC/UPLC LC-MS SDS

Related Doc. of [ 1266343-30-9 ]

SDS

Product Details of [ 1266343-30-9 ]

CAS No. :	1266343-30-9	MDL No. :	MFCD14635647
Formula :	C₇H₅BrClN₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	246.49	Pubchem ID :	66545160
Synonyms :

Computed Properties of [ 1266343-30-9 ]

TPSA :Topological Polar Surface Area	30.7	H-Bond Acceptor Count :	2
XLogP3 :	2.3	H-Bond Donor Count :	0
SP3 :	0.14	Rotatable Bond Count :	0

Safety of [ 1266343-30-9 ]

Signal Word:	Warning	Class	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 1266343-30-9 ]

Upstream synthesis route of [ 1266343-30-9 ]
Downstream synthetic route of [ 1266343-30-9 ]

[ 1266343-30-9 ] Synthesis Path-Upstream 1~2

1
[ 7781-10-4 ]
[ 1266343-30-9 ]

Yield	Reaction Conditions	Operation in experiment
93%	With N-Bromosuccinimide In dichloromethane at 0 - 25℃; for 2.00 h;	Example 1 5-(1H-1,3-Benzodiazol-2-yl)-7-methyl-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine[0122]STEP 1: 5-Bromo-4-chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine [Chem. 3]To a stirred solution of 4-chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine (WO2005/095357, 6.02 g, 35.9 mmol) in dichloromethane (120 mL) was added N-bromosuccinimide (7.67 g, 43.1 mmol) at 0 ^oC. The resulting mixture was stirred at room temperature for 2 hrs. The reaction mixture was quenched with saturated sodium bicarbonate aqueous solution (200 mL), and extracted with dichloromethane (200 mL). The organic layer was dried over magnesium sulfate, and concentrated under reduced pressure. The residue was purified by silica-gel column chromatography (dichloromethane/ethyl acetate=10/1) to give the title compound (8.27 g, 93percent) as a white solid.;LCMS (Method A) m/z: M+1 247.9; tR = 2.70 min.
86%	With N-Bromosuccinimide In dichloromethane at 15 - 23℃; for 3.00 h;	Add N-bromosuccinimide (418 g, 2.35 mol) portionwise over 20 min at 15 °C to a solution of 4-chloro-7-methyl-pyrrolo[2,3-d]pyrimidine (355 g, 2.12 mol) indichloromethane (3.19 L), and stir at 23 °C for 3 h. After this time, filter, wash with H₂0 (5.32 L), and dry to give the title compound (448 g, 86percent) as a white solid. ES/MS m/z (³⁵C1,⁷⁹Br) 245.9 (M+H).

Reference： [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 16, p. 7193 - 7207
[2] Patent: WO2011/18894, 2011, A1. Location in patent: Page/Page column 25-26
[3] Patent: WO2018/194885, 2018, A1. Location in patent: Page/Page column 16
[4] Patent: WO2011/119663, 2011, A1. Location in patent: Page/Page column 82
[5] MedChemComm, 2014, vol. 5, # 10, p. 1500 - 1506

2
[ 3680-69-1 ]
[ 1266343-30-9 ]

Reference： [1] Patent: WO2011/119663, 2011, A1
[2] MedChemComm, 2014, vol. 5, # 10, p. 1500 - 1506
[3] Patent: WO2018/194885, 2018, A1

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P378
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
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P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
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P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
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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:
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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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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
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H221	Flammable gas
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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
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H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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Code	Phrase
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H301	Toxic if swallowed
H302	Harmful if swallowed
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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
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
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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. 1266343-30-9 ]

Quality Control of [ 1266343-30-9 ]

Related Doc. of [ 1266343-30-9 ]

Product Details of [ 1266343-30-9 ]

Computed Properties of [ 1266343-30-9 ]

Safety of [ 1266343-30-9 ]

Application In Synthesis of [ 1266343-30-9 ]

[ 1266343-30-9 ] Synthesis Path-Upstream 1~2

[ 1266343-30-9 ] Synthesis Path-Downstream 1~10