[ CAS No. 3096-70-6 ] {[proInfo.proName]}

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2D 3D

Structure of 3096-70-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3096-70-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 3096-70-6 ]

SDS Specification

Alternatived Products of [ 3096-70-6 ]

Product Details of [ 3096-70-6 ]

CAS No. :	3096-70-6	MDL No. :	MFCD01741459
Formula :	C₈H₁₁NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GCWYXRHXGLFVFE-UHFFFAOYSA-N
M.W :	137.18	Pubchem ID :	76543
Synonyms :

Calculated chemistry of [ 3096-70-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.8
TPSA :	46.25 ?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 :	Yes
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.586 mg/ml ; 0.00427 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.381 mg/ml ; 0.00278 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	0.85 mg/ml ; 0.00619 mol/l
Class :	Soluble

Medicinal Chemistry

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

Safety of [ 3096-70-6 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3096-70-6 ]

* 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.

Downstream synthetic route of [ 3096-70-6 ]

[ 3096-70-6 ] Synthesis Path-Downstream 1~2

1
[ 3096-70-6 ]
[ 15980-22-0 ]

Reference： [1]Journal of the American Chemical Society,1941,vol. 63,p. 1036,1040

2
[ 14651-42-4 ]
[ 3096-70-6 ]
[ 1429403-75-7 ]

Yield	Reaction Conditions	Operation in experiment
40%	With caesium carbonate; potassium iodide;	1-(bromomethyl) adamantane (2.0 g, 8.72 mmol, 1.2 eq.), Cs2CO3 (8.52 g, 26.16 mmol, 3 eq.) , 4- amino, 3,5-xylenol (1.0 g, 7.26 mmol, 1eq.) and KI (4.33 g, 26.13 mmol, 3.6 eq.) were suspended in 120 mL dry DMF in a vacuum dried Schlenk flask under an atmosphere of argon and heated to 100C for 24 hours. The reaction was cooled to room temperature, diluted with 100 mL of distilled water and extracted with EtOAc (3×300 mL). The combined organic phases were washed with 500 mL of water, 500 mL brine, dried over anhydrous Na2SO4 and evaporated to give a brown paste which was loaded onto a column of basic alumina and eluted with a 80:20 mixture of petroleum ether/EtOAc. The product (Rf=0.5) was collected as a faint yellow coloured oil. C19H27NO (285.42) calc. C 79.95, H 9.53, N 4.91, found C 79.94, H 9.45, N 4.41.

Reference： [1]European Journal of Inorganic Chemistry,2013,p. 54 - 60

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Isomers

Technical Information

? Acidity of Phenols ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Friedel-Crafts Reaction ? Halogenation of Phenols ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Leuckart-Wallach Reaction ? Mannich Reaction ? Oxidation of Phenols ? Pechmann Coumarin Synthesis ? Petasis Reaction ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reimer-Tiemann Reaction ? Specialized Acylation Reagents-Vilsmeier Reagent ? Ugi Reaction ? Vilsmeier-Haack Reaction

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Response
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P320
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P321
P322
P330	Rinse mouth.
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P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
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P342	If experiencing respiratory symptoms:
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P370	In case of fire:
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P372	Explosion risk in case of fire.
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P378
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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
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P401
P402	Store in a dry place.
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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.
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P501	Dispose of contents/container to ...
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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
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
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Code	Phrase
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H401	Toxic to aquatic life
H402	Harmful to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
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H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 3096-70-6 ] {[proInfo.proName]}

Quality Control of [ 3096-70-6 ]

Related Doc. of [ 3096-70-6 ]

Product Details of [ 3096-70-6 ]

Calculated chemistry of [ 3096-70-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 3096-70-6 ]

Application In Synthesis of [ 3096-70-6 ]

[ 3096-70-6 ] Synthesis Path-Downstream 1~2

Technical Information

Related Functional Groups of [ 3096-70-6 ]

Aryls

Amines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 3096-70-6 ]