[ CAS No. 101990-73-2 ] {[proInfo.proName]}

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2D 3D

Structure of 101990-73-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 101990-73-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 101990-73-2 ]

SDS Specification

Alternatived Products of [ 101990-73-2 ]

Product Details of [ 101990-73-2 ]

CAS No. :	101990-73-2	MDL No. :	MFCD09991655
Formula :	C₆H₅Cl₂N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QELZCGMVHLQNSO-UHFFFAOYSA-N
M.W :	162.02	Pubchem ID :	11126573
Synonyms :		Chemical Name :	2-Chloro-4-(chloromethyl)pyridine

Calculated chemistry of [ 101990-73-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.01
TPSA :	12.89 ?2

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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.356 mg/ml ; 0.0022 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	1.27 mg/ml ; 0.00786 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0362 mg/ml ; 0.000223 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

Safety of [ 101990-73-2 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 101990-73-2 ]

* 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 [ 101990-73-2 ]

[ 101990-73-2 ] Synthesis Path-Downstream 1~1

1
[ 101990-73-2 ]
[ 40253-47-2 ]
[ 1570494-22-2 ]

Yield	Reaction Conditions	Operation in experiment
40%	With potassium carbonate; In N,N-dimethyl-formamide; at 20℃;	To a solution of ethyl 5-methyl-lH-l ,2,4-triazole-3-carboxylate (50 mg, 0.28 mmol) and 2-chloro-4-(chloromethyl)pyridine (50 mg, 0.31 mmol) in DMF (2 mL), K2CO3 (116 mg, 0.84mmol) was added. The mixture was stirred at RT overnight, and was then diluted with H20 (20 mL), extracted with EtOAc (3 x 20 mL), 4: 1 CHCl3: PrOH (3 x 20 mL), dried with MgS04 and concentrated under reduced pressure. The crude product was purified on a Biotage pre-packed silica gel column (EtOAc:Hexane 12percent to 100percent EtOAc) to afford ethyl l-((2- chloropyridin-4-yl)methyl)-5-methyl-lH-l ,2,4-triazole-3-carboxylate (29 mg, 40percent) as a white solid. MS(ES+) Ci2H13ClN402 requires: 280 found: 281 [M+H]+.

Reference： [1]Patent: WO2014/31936,2014,A2 .Location in patent: Paragraph 0259; 0260

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Isomers

Technical Information

? Alkyl Halide Occurrence ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling

Historical Records

Related Functional Groups of
[ 101990-73-2 ]

Chlorides

[ 3678-62-4 ]

2-Chloro-4-methylpyridine

Similarity: 0.93

[ 72093-11-9 ]

2-Chloro-3,4-dimethylpyridine

Similarity: 0.91

[ 1822-51-1 ]

4-(Chloromethyl)pyridine hydrochloride

Similarity: 0.88

[ 18368-64-4 ]

2-Chloro-5-methylpyridine

Similarity: 0.86

[ 19493-44-8 ]

1-Chloroisoquinoline

Similarity: 0.85

Benzyl Chlorides

[ 1822-51-1 ]

4-(Chloromethyl)pyridine hydrochloride

Similarity: 0.88

[ 1465-19-6 ]

3-(Chloromethyl)-4-methylpyridine hydrochloride

Similarity: 0.80

[ 1007089-84-0 ]

3-(Chloromethyl)-5-methylpyridine hydrochloride

Similarity: 0.74

[ 6959-48-4 ]

3-(Chloromethyl)pyridine hydrochloride

Similarity: 0.73

[ 106651-81-4 ]

5-(Chloromethyl)-2-methylpyridine hydrochloride

Similarity: 0.72

Related Parent Nucleus of
[ 101990-73-2 ]

Pyridines

[ 3678-62-4 ]

2-Chloro-4-methylpyridine

Similarity: 0.93

[ 72093-11-9 ]

2-Chloro-3,4-dimethylpyridine

Similarity: 0.91

[ 1822-51-1 ]

4-(Chloromethyl)pyridine hydrochloride

Similarity: 0.88

[ 18368-64-4 ]

2-Chloro-5-methylpyridine

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[ 90196-32-0 ]

2-Chloro-5-ethylpyridine

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Ghs Precautionary Statements

Precautionary Statements-General
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P101	If medical advice is needed,have product container or label at hand.
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Prevention
Code	Phrase
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P230	Keep wetted
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Response
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P321
P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
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P361	Remove/Take off immediately all contaminated clothing.
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P372	Explosion risk in case of fire.
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
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
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.
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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:
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.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
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
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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
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H226	Flammable liquid and vapour
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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
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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H332	Harmful if inhaled
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H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
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H351	Suspected of causing cancer
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H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
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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. 101990-73-2 ] {[proInfo.proName]}

Quality Control of [ 101990-73-2 ]

Related Doc. of [ 101990-73-2 ]

Product Details of [ 101990-73-2 ]

Calculated chemistry of [ 101990-73-2 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 101990-73-2 ]

Application In Synthesis of [ 101990-73-2 ]

[ 101990-73-2 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 101990-73-2 ]

Chlorides

Benzyl Chlorides

Related Parent Nucleus of [ 101990-73-2 ]

Pyridines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 101990-73-2 ]

Related Parent Nucleus of
[ 101990-73-2 ]