[ CAS No. 1227502-50-2 ]

Name: 1227502-50-2|2-(Bromomethyl)-3-chloro-5-(trifluoromethyl)pyridine|95%
Brand: Ambeed
SKU: A751024
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Cat. No.: {[proInfo.prAm]}

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DV 2D 3D

3d Animation Molecule Structure of 1227502-50-2

Structure of 1227502-50-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1227502-50-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1227502-50-2 ]

SDS

Alternatived Products of [ 1227502-50-2 ]

Product Details of [ 1227502-50-2 ]

CAS No. :	1227502-50-2	MDL No. :	MFCD16607521
Formula :	C₇H₄BrClF₃N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	274.47 g/mol	Pubchem ID :	-
Synonyms :

Calculated chemistry of of [ 1227502-50-2 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.09
TPSA :	12.89 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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	4.65
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	4.02
Consensus Log Po/w :	3.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0664 mg/ml ; 0.000242 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.351 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.78
Solubility :	0.00452 mg/ml ; 0.0000165 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.13

Safety of [ 1227502-50-2 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H311-H331-H341	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1227502-50-2 ]

* 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.

Downstream synthetic route of [ 1227502-50-2 ]

[ 1227502-50-2 ] Synthesis Path-Downstream 1~6

1
[ 253801-04-6 ]
[ 1227502-50-2 ]
[ 1327336-43-5 ]

Yield	Reaction Conditions	Operation in experiment
		A. 1-(3-Chloro-5-trifluoromethyl-pyridin-2-ylmethyl)-<strong>[253801-04-6]1H-indazole-5-carbaldehyde</strong> was prepared from 2-Bromomethyl-3-chloro-5-trifluoromethyl-pyridine and <strong>[253801-04-6]1H-indazole-5-carbaldehyde</strong> following General Procedure A. 1H NMR (400 MHz, CDCl3): delta 10.07 (s, 1H), 8.64 (s, 1H), 8.30 (m, 1H), 8.24 (d, 1H), 7.98 (d, 1H), 7.96 (d, 1H), 7.56 (m, 1H), 5.93 (s, 2H). LC/MS: mass calcd. for C15H9ClF3N3O: 339.04. found 340.1 [M+H]+.

Reference： [1]Patent: US2011/200586,2011,A1

2
[ 1227502-50-2 ]
2-[Bis-(2-methoxy-ethyl)-amino]-5-[1-(3-chloro-5-trifluoromethyl-pyridin-2-ylmethyl)-1H-indazol-5-ylmethylene]-thiazol-4-one [ No CAS ]

Reference： [1]Current Patent Assignee: JOHNSON & JOHNSON INC - US2011/200586, 2011, A1

3
[ 1227502-50-2 ]
5-[1-(3-Chloro-5-trifluoromethyl-pyridin-2-ylmethyl)-1H-indazol-5-ylmethylene]-2-[(2,3-dihydroxy-propyl)-methyl-amino]-thiazol-4-one [ No CAS ]

Reference： [1]Current Patent Assignee: JOHNSON & JOHNSON INC - US2011/200586, 2011, A1

4
[ 1227502-50-2 ]
2-[Bis-(2-hydroxy-ethyl)-amino]-5-[1-(3-chloro-5-trifluoromethyl-pyridin-2-ylmethyl)-1H-indazol-5-ylmethylene]-thiazol-4-one [ No CAS ]

Reference： [1]Current Patent Assignee: JOHNSON & JOHNSON INC - US2011/200586, 2011, A1

5
[ 1033463-31-8 ]
[ 1227502-50-2 ]

Yield	Reaction Conditions	Operation in experiment
89.2%	With phosphorus tribromide In dichloromethane at 20℃; for 4.5h; Cooling with ice;	1 Synthesis of 3-chloro-5-trifluoromethyl-2-bromomethylpyridine A three-neck reaction flask equipped with a motor and a dropping funnel was charged with 21.1 g (0.1 mol) of 3-chloro-5-trifluoromethyl-2-Pyridine methanol and 70 mL of methylene chloride. 54.1 g (0.2 mol) of phosphorus tribromide was added dropwise with stirring in an ice bath and the temperature was raised to room temperature for 4.5 h. After the reaction of the starting material was completed, the mixture was slowly poured into 300 mL of saturated sodium bicarbonate solution , The mixture was extracted with 80 mL of ethyl acetate four times, the combined organic layer was washed twice with 200 mL of saturated brine, dried over anhydrous sodium sulfate, the solvent was removed to remove ethyl acetate, the intermediate 3-chloro-5- Trifluoromethyl-2-bromomethylpyridine 24.5 g, content 96.3%, yield 89.2%.

Reference： [1]Current Patent Assignee: Yang Zihui; Tian Hao; Zhang Li; Wang Xiaofeng; Liu Zhongqiong; Zhang Shichuan - CN107216284, 2017, A Location in patent: Paragraph 0019; 0021; 0023

6
[ 1227502-50-2 ]
[3-chloro-5-(trifluoromethyl)-pyridin-2-yl]methanamine hydrochloride [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
93.3%	Stage #1: 3-chloro-5-trifluoromethyl-2-bromomethylpyridine With hexamethylenetetramine In chloroform for 4h; Reflux; Stage #2: With hydrogenchloride In ethanol; water for 3h; Reflux;	1 Synthesis of 2-aminomethyl-3-chloro-5-trifluoromethylpyridine hydrochloride A reaction flask was charged with 20.0 g (0.072 mol) of 3-chloro-5-trifluoromethyl-2-bromomethylpyridine and 80 mL of trichloromethylHexane, 20.2 g (0.144 mol) of hexamethylenetetramine was added under stirring and the mixture was refluxed for 4.0 h. After cooling, the solid was precipitated and pumpedFiltered, placed in another reaction flask, was added 80 mL of anhydrous ethanol and 70.08g 37.5% concentrated hydrochloric acid, the reaction was refluxed 3.0 h, cooled,A solid precipitated and suction filtered to give a pale yellow solid 16.6 g, 2-aminomethyl-3-chloro-5-trifluoromethylpyridine hydrochloride, content97.3%, yield 93.3%.

Reference： [1]Current Patent Assignee: Yang Zihui; Tian Hao; Zhang Li; Wang Xiaofeng; Liu Zhongqiong; Zhang Shichuan - CN107216284, 2017, A Location in patent: Paragraph 0020; 0022; 0024

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[ 1227502-50-2 ]

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Related Parent Nucleus of
[ 1227502-50-2 ]

Pyridines

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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.
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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
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H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
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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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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
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H271	May cause fire or explosion; strong oxidizer
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Health hazards
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H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
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H310	Fatal in contact with skin
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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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H370	Causes damage to organs
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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. 1227502-50-2 ]

Quality Control of [ 1227502-50-2 ]

Related Doc. of [ 1227502-50-2 ]

Product Details of [ 1227502-50-2 ]

Calculated chemistry of of [ 1227502-50-2 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1227502-50-2 ]

Application In Synthesis of [ 1227502-50-2 ]

[ 1227502-50-2 ] Synthesis Path-Downstream 1~6

Related Functional Groups of [ 1227502-50-2 ]

Trifluoromethyls

Fluorinated Building Blocks

Chlorides

Bromides

Related Parent Nucleus of [ 1227502-50-2 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1227502-50-2 ]

Related Parent Nucleus of
[ 1227502-50-2 ]