[ CAS No. 24973-22-6 ] {[proInfo.proName]}

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2D 3D

Structure of 24973-22-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 24973-22-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 24973-22-6 ]

SDS Specification

Alternatived Products of [ 24973-22-6 ]

Product Details of [ 24973-22-6 ]

CAS No. :	24973-22-6	MDL No. :	MFCD04114050
Formula :	C₉H₁₀O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TVDHPUFLDYYBPO-UHFFFAOYSA-N
M.W :	150.17	Pubchem ID :	4715095
Synonyms :

Calculated chemistry of [ 24973-22-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.29
TPSA :	26.3 ?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) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.52 mg/ml ; 0.00347 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.547 mg/ml ; 0.00364 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.216 mg/ml ; 0.00144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

Safety of [ 24973-22-6 ]

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

Application In Synthesis of [ 24973-22-6 ]

* 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 [ 24973-22-6 ]

[ 24973-22-6 ] Synthesis Path-Downstream 1~1

1
[ 24973-22-6 ]
[ 6882-68-4 ]
14-(3-methoxy-4-methylphenylmethylene)sophoridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
49%	With sodium hydride; In tetrahydrofuran; mineral oil; at 37℃; for 13h;Reflux;	General procedure: <strong>[6882-68-4]Sophoridin</strong>e(200 mg, 0.8 mmol) and 60% sodium hydride (806 mg, 20 mmol) into around-bottomed flask (50 mL) were resolved in anhydrous tetrahydrofuran (20mL). The solution was stirred and aldehyde (4 mmol) was added at 37 C andstirred for 1 h. The solution was then refluxed for 12 h. After cooling to roomtemperature, the mixture was pouredinto water (10 mL), acidified to pH=1~3 with 2N HCl and extracted with dichloromethane(3 × 40 mL). The aqueous phase was adjusted to pH=10~11 with 2N NaOH, and extracted with dichloromethane (3 × 40mL). The solvent was removed in vacuo, and the residue was purified by flashsilica gel column chromatography (petroleum ether/acetone, 10%) to afford 11-16.

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2016,vol. 26,p. 1495 - 1497

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Isomers

Technical Information

? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nomenclature of Ethers ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Ethers ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Ethers ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction

Historical Records

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[ 24973-22-6 ]

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3-Methoxybenzaldehyde

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P342	If experiencing respiratory symptoms:
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P351	Rinse cautiously with water for several minutes.
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P361	Remove/Take off immediately all contaminated clothing.
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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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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
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H200	Unstable explosive
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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. 24973-22-6 ] {[proInfo.proName]}

Quality Control of [ 24973-22-6 ]

Related Doc. of [ 24973-22-6 ]

Product Details of [ 24973-22-6 ]

Calculated chemistry of [ 24973-22-6 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 24973-22-6 ]

Application In Synthesis of [ 24973-22-6 ]

[ 24973-22-6 ] Synthesis Path-Downstream 1~1

Technical Information

Related Functional Groups of [ 24973-22-6 ]

Aryls

Aldehydes

Ethers

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 24973-22-6 ]