[ CAS No. 57772-50-6 ] {[proInfo.proName]}

Name: 57772-50-6|(2-Amino-3-methylphenyl)methanol|95%
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SKU: A264536
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3d Animation Molecule Structure of 57772-50-6

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Quality Control of [ 57772-50-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 57772-50-6 ]

SDS Specification

Alternatived Products of [ 57772-50-6 ]

Product Details of [ 57772-50-6 ]

CAS No. :	57772-50-6	MDL No. :	MFCD00075027
Formula :	C₈H₁₁NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FWTCWZZOKOBJIR-UHFFFAOYSA-N
M.W :	137.18	Pubchem ID :	577176
Synonyms :

Calculated chemistry of [ 57772-50-6 ]

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.94
TPSA :	46.25 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 :	Yes
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	1.86 mg/ml ; 0.0135 mol/l
Class :	Very soluble
Log S (Ali) :	-1.84
Solubility :	1.98 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.23
Solubility :	0.817 mg/ml ; 0.00596 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 57772-50-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 57772-50-6 ]

* 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 [ 57772-50-6 ]
Downstream synthetic route of [ 57772-50-6 ]

[ 57772-50-6 ] Synthesis Path-Upstream 1~6

1
[ 4389-45-1 ]
[ 57772-50-6 ]

Yield	Reaction Conditions	Operation in experiment
97%	With lithium aluminium tetrahydride In tetrahydrofuran at 20℃; for 3.5 h;	General procedure: To a suspension of lithium aluminum hydride (20.4 mmol) in THF (10 mL) was added benzoic acid (8.5 mmol) dissolved in THF (24 mL) dropwise over 20 minutes at room temperature. The reaction continued to stir at room temperature for 3.5 h, and then was quenched at 0 °C with H₂O (10 mL). The suspension was filtered through a Celite plug with EtOAc (100 mL), washed with brine (30 mL), dried with MgSO₄ and concentrated in vacuo.

Reference： [1] Chemical Communications, 2017, vol. 53, # 1, p. 216 - 219
[2] Organic Letters, 2017, vol. 19, # 12, p. 3219 - 3222
[3] Tetrahedron Letters, 2017, vol. 58, # 40, p. 3795 - 3799
[4] Journal of the American Chemical Society, 2014, vol. 136, # 24, p. 8729 - 8737
[5] Journal of the American Chemical Society, 2017, vol. 139, # 2, p. 655 - 662
[6] Australian Journal of Chemistry, 1982, vol. 35, # 12, p. 2435 - 2443
[7] Archiv der Pharmazie (Weinheim, Germany), 1929, p. 583
[8] Journal of Pharmaceutical Sciences, 1977, vol. 66, # 8, p. 1180 - 1190
[9] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 1, p. 42 - 46
[10] Tetrahedron, 2014, vol. 70, # 34, p. 5114 - 5121
[11] Tetrahedron, 2014, vol. 70, # 34, p. 5114 - 5121
[12] Synthesis (Germany), 2014, vol. 46, # 24, p. 3365 - 3373
[13] Organic Letters, 2015, vol. 17, # 19, p. 4750 - 4753
[14] Organic Letters, 2018,
[15] Journal of Organic Chemistry, 2016, vol. 81, # 19, p. 9046 - 9074
[16] Chemical Communications, 2016, vol. 52, # 53, p. 8305 - 8308
[17] Organic and Biomolecular Chemistry, 2016, vol. 14, # 38, p. 8966 - 8970
[18] Organic Letters, 2017, vol. 19, # 19, p. 5236 - 5239
[19] Organic and Biomolecular Chemistry, 2018, vol. 16, # 12, p. 2039 - 2042
[20] Organic Letters, 2018, vol. 20, # 10, p. 2939 - 2943

2
[ 80866-76-8 ]
[ 57772-50-6 ]

Reference： [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 4, p. 1253 - 1257

3
[ 22223-49-0 ]
[ 57772-50-6 ]

Reference： [1] Organic Letters, 2016, vol. 18, # 21, p. 5572 - 5575

4
[ 5437-38-7 ]
[ 57772-50-6 ]

Reference： [1] Journal of Organic Chemistry, 2016, vol. 81, # 19, p. 9046 - 9074

5
[ 1127-59-9 ]
[ 57772-50-6 ]

Reference： [1] Archiv der Pharmazie (Weinheim, Germany), 1929, p. 583

6
[ 7664-93-9 ]
[ 4389-45-1 ]
[ 57772-50-6 ]

Reference： [1] Archiv der Pharmazie (Weinheim, Germany), 1929, p. 583

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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.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
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.
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.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
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.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
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.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
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.
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.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
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.
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.
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.
P407	Maintain air gap between stacks/pallets.
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

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Yield	Reaction Conditions	Operation in experiment
87%	With manganese(IV) oxide; In dichloromethane; at 20℃; for 23h;Inert atmosphere;	General procedure: To a solution of 1a (1.2 g, 7.61 mmol) in CH2Cl2 (20 mL) was added MnO2 (2.6 g, 30.1 mmol) and stirred at rt under an Ar atmosphere. After 23 h with stirring, the reaction mixture was filtrated and evaporated. The residue was crystallized from AcOEt to give 7a (1.0 g, 85%) as a yellow needle crystal.
	With manganese(IV) oxide; In dichloromethane; at 20℃; for 18h;	General procedure: To a solution of 2-aminobenzyl alcohol (1.0 mmol, 1.00 equiv) and MnO2 (3.0 equiv.) in dry CH2Cl2 (20 mL) were stirred for 18 h at room temperature. The completion of reaction was monitored by TLC analysis. After the completion of reaction solvent was evaporated under reduced pressure at 40C and taken up for next step without any purification. 50 mL of methanol was added to same round bottom flask and corresponding aryl amines (1.0 equiv.), isocyanides (1.0 equiv.) and pTSA (15 mol%) added sequentially and the reaction mixture was stirred at room temperature for 12-15h. After the completion of reaction (monitored by TLC), the solvent of reaction mixture was evaporated under reduced pressure at 45oC to afford a black residue which was purified by column chromatography on silica gel (230-400 mesh) by eluting with gradient solution of hexane/EtOAc to get pure compound.

Yield	Reaction Conditions	Operation in experiment
85%	With pyridine; In dichloromethane; for 12h;Inert atmosphere; Reflux;	General procedure: The 2-aminobenzylalcohol 4a (12.3 g, 0.10 mol) was dissolved in 60 mL dichloromethane, and pyridine (10 mL, 0.13 mol) was added to the solution. Then 4-methylbenzene-1-sulfonyl chloride (22.9 g, 0.12 mol) was added and the solution was refluxed for 12 h. The solution was allowed to cool to room temperature and washed with dilute hydrochloric acid (50 mL, 1 mol/L), brine (3×50 mL) and dried over Na2SO4. After removal of the solvent, the residue was crystallized from CH2Cl2/toluene to give the intermediate 5a (24.4 g, 88% yield).
	With pyridine; In dichloromethane; at 20℃;	General procedure: A solution of 4-toluene sulfonyl chloride (4.58 g, 1.2 equiv) or methanesulfonyl chloride (1.9 mL, 1.2 equiv) and pyridine (2 mL, 1.3 equiv) in 20 mL CH2Cl2 was added slowly to the solution of compound 11 (0.02 mol) in 40 mL CH2Cl2. The mixture was stirred overnight at room temperature. Then 30 mL diluted HCl solution was added to the reaction mixture, the organic layer was separated using separating funnel. Subequently, the aqueous phase was extracted with 15 mL CH2Cl2 three times, the combined organic layers were washed separately with saturated NaHCO3 (30 mL) and saturated NaCl (30 mL) three times. The organic layer was dried over Na2SO4, filtered and evaporated under reduced pressure. The residue was purified by column chromatography using petroleum ether/EtOAc = 1/1 to give the product 12.

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
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
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
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
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
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

[ CAS No. 57772-50-6 ] {[proInfo.proName]}

Quality Control of [ 57772-50-6 ]

Related Doc. of [ 57772-50-6 ]

Product Details of [ 57772-50-6 ]

Calculated chemistry of [ 57772-50-6 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 57772-50-6 ]

Application In Synthesis of [ 57772-50-6 ]

[ 57772-50-6 ] Synthesis Path-Upstream 1~6

[ 57772-50-6 ] Synthesis Path-Downstream 1~88

Related Functional Groups of [ 57772-50-6 ]

Aryls

Alcohols

Amines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 57772-50-6 ]