[ CAS No. 7306-46-9 ] {[proInfo.proName]}

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Quality Control of [ 7306-46-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 7306-46-9 ]

SDS Specification

Alternatived Products of [ 7306-46-9 ]

Product Details of [ 7306-46-9 ]

CAS No. :	7306-46-9	MDL No. :	MFCD00185554
Formula :	C₉H₁₁ClO₂	Boiling Point :	-
Linear Structure Formula :	(CH₃O)₂C₆H₃CH₂Cl	InChI Key :	WWHJLVMBXXXUFO-UHFFFAOYSA-N
M.W :	186.64	Pubchem ID :	81740
Synonyms :

Calculated chemistry of [ 7306-46-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.19
TPSA :	18.46 ?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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.827 mg/ml ; 0.00443 mol/l
Class :	Soluble
Log S (Ali) :	-1.89
Solubility :	2.41 mg/ml ; 0.0129 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0394 mg/ml ; 0.000211 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Safety of [ 7306-46-9 ]

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 7306-46-9 ]

* 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 [ 7306-46-9 ]

[ 7306-46-9 ] Synthesis Path-Downstream 1~5

1
[ 56-40-6 ]
[ 7306-46-9 ]
[ 32161-30-1 ]
[ 33605-56-0 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1988,p. 305 - 312
[2]Bulletin of the Academy of Sciences of the USSR Division of Chemical Science,1986,vol. 35,p. 2142 - 2144
Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1986,p. 2340 - 2342

2
[ 32024-15-0 ]
[ 1530-32-1 ]
[ 7306-46-9 ]
5-[(Z)-3-(3,4-Dimethoxy-phenyl)-2-methyl-propenyl]-1-iodo-2,3-dimethoxy-benzene [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2004,vol. 43,p. 2446 - 2449

3
[ 253-72-5 ]
[ 7306-46-9 ]
5,6,7,8-tetrahydro-6-(3,4-dimethoxybenzyl)-1,6-naphthyridine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium borohydrid; In methanol; water;	EXAMPLE 6 Preparation of 5,6,7,8-tetrahydro-6-(3,4-dimethoxybenzyl)-<strong>[253-72-5]1,6-naphthyridine</strong> (Compound No. 46) A solution of <strong>[253-72-5]1,6-naphthyridine</strong> (5.2 g, 0.04 mol) and 3,4-dimethoxybenzyl chloride (8.95 g, 0.048 mol) was refluxed for 3 hours. The precipitated quatenary salt was separated by filtration, dissolved in technical grade methanol (400 ml) and sodium borohydride (15.1 g, 0.4 mol) was added portionwise under ice cooling. After stirring overnight at room temperature, the reaction mixture was evaporated in vacuo, water added and extracted with chloroform. The organic layer was dried over anhydrous sodium sulfate and evaporated in vacuo. The residue was purified by alumina column chromatography (eluted successively with n-hexane, benzene and chloroform). The resulting residue was recrystallized from ether-n-hexane to afford the Compound No. 46 (6.5 g, 57.2percent) as colorless prisms, mp. 76°-77° C.

Reference： [1]Patent: US4308273,1981,A

4
[ 3114-61-2 ]
[ 7306-46-9 ]
[ 1160046-59-2 ]

Reference： [1]Journal of Organic Chemistry,2009,vol. 74,p. 5629 - 5632

5
[ 102831-44-7 ]
[ 7306-46-9 ]
2-(N-(tert-butoxycarbonyl)amino)-2-(3,4-dimethoxybenzyl)propanedioic diethyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
84%		To a solution of diethyl 2-[(tert-butoxycarbonyl)amino]malonate (5.22 g, 18.99 mmol, 1 eq) in DMF (80 mL) was added sodium hydride (60% in oil, 0.911 g, 22.79 mmol, 1.2 eq) portionwise.Then, 3,4-dimethoxybenzyl chloride (5.30 g, 28.40 mmol, 1.5 eq) was added dropwise and the solution was stirred for 24 h at room temperature. Water (200 mL) was added and the mixture was extracted with diethyl ether (3*50 mL). The combined organic layers were dried over MgSO4 and the volatiles were removed under reduced pressure. The purification of the crude product by flash chromatography on silica gel with cyclohexane/ethyl acetate (9/1) afforded the diester as pale yellow oil in 84 % yield (6.77 g). 1H NMR (400 MHz, CDCl3) δ 1.25 (t, 3JHH= 7.1 Hz, 6H, H2’), 1.44 (s, 9H, H14), 3.52 (s, 2H, H4), 3.80 (s, 3H, H15), 3.81 (s, 3H, H16), 4.14-4.32 (m, 4H, H1’), 5.73 (br s, 1H, H11), 6.55 (s, 1H, H6), 6.56 (d, 3JHH= 7.9 Hz, 1H, H10), 6.73 (d, 3JHH = 7.9 Hz, 1H, H9). 13C NMR (100 MHz, CDCl3) δ 14.0 (C2’), 28.3 (C14), 37.9 (C4), 55.7 (C15+C16), 62.4 (C1’), 67.2 (C2), 80.1 (C13), 110.9 (C9), 113.4 (C6), 121.9 (C10), 127.7 (C5), 148.1 (C8), 148.5 (C7), 158.8 (C12), 167.6 (C1+C3). HRMS (ESI) calculated for C21H31NO8 [M+Na]+ 448.1947; found 448.1927. IR (cm-1) ν 3436, 2981, 1732, 1712, 1252, 1158.

Reference： [1]Tetrahedron Letters,2016,vol. 57,p. 4599 - 4603

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Technical Information

? Acidity of Phenols ? Alkyl Halide Occurrence ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Chan-Lam Coupling Reaction ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Halogenation of Phenols ? Hiyama Cross-Coupling Reaction ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Nomenclature of Ethers ? Oxidation of Phenols ? Pechmann Coumarin Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Ethers ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Ethers ? Reimer-Tiemann Reaction ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Vilsmeier-Haack Reaction

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P103	Read label before use
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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.
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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.
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P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
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P262	Do not get in eyes, on skin, or on clothing.
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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.
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P321
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P330	Rinse mouth.
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P361	Remove/Take off immediately all contaminated clothing.
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P370	In case of fire:
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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.
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P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
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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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P420	Store away from other materials.
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P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
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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.
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P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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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
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H221	Flammable gas
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H332	Harmful if inhaled
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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
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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. 7306-46-9 ] {[proInfo.proName]}

Quality Control of [ 7306-46-9 ]

Related Doc. of [ 7306-46-9 ]

Product Details of [ 7306-46-9 ]

Calculated chemistry of [ 7306-46-9 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 7306-46-9 ]

Application In Synthesis of [ 7306-46-9 ]

[ 7306-46-9 ] Synthesis Path-Downstream 1~5

Technical Information

Related Functional Groups of [ 7306-46-9 ]

Aryls

Chlorides

Ethers

Benzyl Chlorides

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 7306-46-9 ]