[ CAS No. 118399-86-3 ] {[proInfo.proName]}

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2D 3D

Structure of 118399-86-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 118399-86-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 118399-86-3 ]

SDS Specification

Alternatived Products of [ 118399-86-3 ]

Product Details of [ 118399-86-3 ]

CAS No. :	118399-86-3	MDL No. :	MFCD11044277
Formula :	C₆H₆BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NZEZVKXETZALTH-UHFFFAOYSA-N
M.W :	188.02	Pubchem ID :	11194787
Synonyms :

Calculated chemistry of [ 118399-86-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.93
TPSA :	33.12 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.368 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (Ali) :	-2.24
Solubility :	1.08 mg/ml ; 0.00577 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.383 mg/ml ; 0.00204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Safety of [ 118399-86-3 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 118399-86-3 ]

* 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 [ 118399-86-3 ]

[ 118399-86-3 ] Synthesis Path-Downstream 1~1

1
[ 78385-26-9 ]
[ 118399-86-3 ]
6-bromo-2-methyl-3-[(3-methyloxetan-3-yl)methoxy]pyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
91%	With potassium carbonate; In N,N-dimethyl-formamide; at 100℃; for 1h;Microwave irradiation;	A mixture of <strong>[78385-26-9]3-bromomethyl-3-methyloxetane</strong> (0.29 mL, 2.39 mmol), potassium carbonate (0.44 g, 3.19 mmol) and 6-bromo-2-methylpyridin-3-ol (0.3 g, 1.60 mmol) in DMF (2 mL) was heated by microwave irradiation to 100 C for 1 h. The mixture was diluted with EtOAc/water and the layers separated. The aqueous was reextracted with EtOAc and the combined organics were washed with brine, dried and evaporated to give 6-bromo-2-methyl- 3-[(3-methyloxetan-3-yl)methoxy]pyridine as an orange solid, (400 mg, 91%) m/z ES+ [M+H]+ 273; 1H NMR (400 MHz, DMSO-d6) d 7.43 (d, J = 8.6 Hz, 1H), 7.39 (d, J = 8.6 Hz, 1H), 4.51 (d, J = 5.8 Hz, 2H), 4.33 (d, J = 5.8 Hz, 2H), 4.08 (s, 2H), 2.35 (s, 3H), 1.37 (s, 3H).

Reference： [1]Patent: WO2020/30925,2020,A1 .Location in patent: Page/Page column 180-181

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Appel Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Jones Oxidation ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Preparation of Alcohols ? Preparation of Amines ? Reactions of Alcohols ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Dihalides ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Swern Oxidation

Historical Records

Related Functional Groups of
[ 118399-86-3 ]

Bromides

[ 945954-95-0 ]

6-Bromo-3-methoxypicolinaldehyde

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6-Bromo-3-hydroxypicolinic acid

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1-(6-Bromopyridin-2-yl)ethanol

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6-Bromo-3-methoxypicolinic acid

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2-(6-Bromopyridin-2-yl)ethanol

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Alcohols

[ 1121-25-1 ]

2-Methylpyridin-3-ol

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[ 321596-58-1 ]

6-Bromo-3-hydroxypicolinic acid

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[ 139163-56-7 ]

1-(6-Bromopyridin-2-yl)ethanol

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[ 194665-89-9 ]

2-(Aminomethyl)pyridin-3-ol

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2-(6-Bromopyridin-2-yl)ethanol

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Related Parent Nucleus of
[ 118399-86-3 ]

Pyridines

[ 945954-95-0 ]

6-Bromo-3-methoxypicolinaldehyde

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[ 1121-25-1 ]

2-Methylpyridin-3-ol

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6-Bromo-3-hydroxypicolinic acid

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1-(6-Bromopyridin-2-yl)ethanol

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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.
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P103	Read label before use
Prevention
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.
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P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
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P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
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P270	Do not eat, drink or smoke when using this product.
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P281	Use personal protective equipment as required.
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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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P308	IF exposed or concerned:
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P311	Call a POISON CENTER or doctor/physician.
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P313	Get medical advice/attention.
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P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
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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:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
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P361	Remove/Take off immediately all contaminated clothing.
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P373	DO NOT fight fire when fire reaches explosives.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
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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
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P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
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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
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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
H205	May mass explode in fire
H220	Extremely 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
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
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H261	In contact with water releases flammable gas
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H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
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H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
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H316	Causes mild skin irritation
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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. 118399-86-3 ] {[proInfo.proName]}

Quality Control of [ 118399-86-3 ]

Related Doc. of [ 118399-86-3 ]

Product Details of [ 118399-86-3 ]

Calculated chemistry of [ 118399-86-3 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 118399-86-3 ]

Application In Synthesis of [ 118399-86-3 ]

[ 118399-86-3 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 118399-86-3 ]

Bromides

Alcohols

Related Parent Nucleus of [ 118399-86-3 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 118399-86-3 ]

Related Parent Nucleus of
[ 118399-86-3 ]