[ CAS No. 124401-38-3 ] {[proInfo.proName]}

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2D 3D

Structure of 124401-38-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 124401-38-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 124401-38-3 ]

SDS Specification

Alternatived Products of [ 124401-38-3 ]

Product Details of [ 124401-38-3 ]

CAS No. :	124401-38-3	MDL No. :	MFCD00137795
Formula :	C₁₂H₁₅NO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ADHRFDCBLJVNFO-UHFFFAOYSA-N
M.W :	205.25	Pubchem ID :	10219899
Synonyms :

Calculated chemistry of [ 124401-38-3 ] Expand+

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.18
TPSA :	46.17 ?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) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.43 mg/ml ; 0.0021 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.143 mg/ml ; 0.000697 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.054 mg/ml ; 0.000263 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

Safety of [ 124401-38-3 ]

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

Application In Synthesis of [ 124401-38-3 ]

* 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.

Upstream synthesis route of [ 124401-38-3 ]
Downstream synthetic route of [ 124401-38-3 ]

[ 124401-38-3 ] Synthesis Path-Upstream 1~1

1
[ 124401-38-3 ]
[ 134395-00-9 ]

Reference： [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2000, vol. 43, # 3, p. 261 - 270

[ 124401-38-3 ] Synthesis Path-Downstream 1~3

1
[ 124401-38-3 ]
[ 134395-00-9 ]

Reference： [1]Journal of labelled compounds and radiopharmaceuticals,2000,vol. 43,p. 261 - 270

2
[ 88675-31-4 ]
[ 124401-38-3 ]
[ 347-84-2 ]
[ 125971-96-2 ]

Yield	Reaction Conditions	Operation in experiment
80%	With potassium carbonate; In acetone; at 20℃; for 5h;Darkness;	To a mixture of compound 3 (3.50 g, 17.06 mmol) and potassium carbonate (3.54 g, 25.61 mmol) in acetone (20 mL), a solution of compound 5 (5.00 g, 17.06 mmol) in acetone (5 mL)was added dropwise, and then the mixture was stirred at room temperature for 5 h. During the whole process, the flask was covered with aluminum foil. The mixture was filtered and the filter cake was washed with acetone (20 mL). The combined filtrate was evaporated to give the crude product. Isopropyl alcohol (30 mL) was added and the mixture was heated to 85-90 C. After cooling to 0-5 C, the resulting suspension was filtered, washed with isopropyl alcohol(5 mL), and dried in vacuum oven at 50 C toafford 1 (5.70 g, 80 % yield) as white solid with a purity of 99.8 %. Mp 203-205 C (lit. 206-209 C). 1H NMR (600 MHz, DMSO-d6) delta: 10.20 (s,1H), 8.13(t, J=7.2 Hz,2H), 7.36-7.01 (m,12H), 5.42 (d, J=11.4 Hz,1H), 4.87 (d, J=11.4 Hz,1H), 2.90 (m,1H), 1.16(d, J=7.2 Hz,3H), 0.93 (d, J=3.6Hz, 3H). 13C NMR (150 MHz, DMSO-d6) delta: 208.08, 196.42, 165.82, 165.01, 164.14, 138.11, 135.09, 132.15, 131.75, 131.69, 128.83, 128.67, 128.61, 127.52, 123.91, 119.63, 115.83, 115.69, 63.02, 51.75, 39.42, 18.80, 17.86. HRMS (ESI), calcd.: C26H24FNO3 [M-H]- m/z: 416.1740; found: 416.1716

Reference： [1]Synthetic Communications,2015,vol. 45,p. 2832 - 2840

3
[ 347-84-2 ]
[ 124401-38-3 ]
[ 125971-86-0 ]
[ 125971-95-1 ]

Yield	Reaction Conditions	Operation in experiment
	With pivaloyl chloride; In tetrahydrofuran; 5,5-dimethyl-1,3-cyclohexadiene; n-heptane; at 90 - 100℃; for 10h;Inert atmosphere;	Under nitrogen protection, 22.0 g of raw material (1), 22.0 g of raw material (2) and 27.3 g of starting material (3) were successively charged in a 5000 ml four-necked flask, and 2700 ml of a solvent was added, including xylene 1000 ml and heptane 1000 ml. Tetrahydrofuran (700ml) was added, then 0.5g of pivalic acid was added, and the temperature was raised to 90-100°C and refluxed for 10h. The organic layer was washed with HCl aqueous solution to reduce the temperature to neutral, then the solvent was distilled off under reduced pressure (50°C, p was less than -0.090Mpa). 450ml of ethanol and 450ml of cyclohexane were added and crystallized at 0-5°C for 24h, suction filtered, and the filter cake was dried under reduced pressure to obtain 55.25g of dry product with a molar conversion rate of 84.51percent. The mass yield was calculated from the raw material (3). It is 202percent.

Reference： [1]Patent: CN104151286,2018,B .Location in patent: Paragraph 0041; 0047; 0048; 0049

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Technical Information

? Acyl Group Substitution ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Mannich Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

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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.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
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P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
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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:
P307	IF exposed:
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P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
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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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P337	If eye irritation persists:
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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.
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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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:
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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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P402 + P404	Store in a dry place. Store in a closed container.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
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P501	Dispose of contents/container to ...
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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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

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[ CAS No. 124401-38-3 ] {[proInfo.proName]}

Quality Control of [ 124401-38-3 ]

Related Doc. of [ 124401-38-3 ]

Product Details of [ 124401-38-3 ]

Calculated chemistry of [ 124401-38-3 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 124401-38-3 ]

Application In Synthesis of [ 124401-38-3 ]

[ 124401-38-3 ] Synthesis Path-Upstream 1~1

[ 124401-38-3 ] Synthesis Path-Downstream 1~3

Technical Information

Related Functional Groups of [ 124401-38-3 ]

Aryls

Amides

Ketones

Amines

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 124401-38-3 ]