[ CAS No. 13726-16-4 ] {[proInfo.proName]}

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2D 3D

Structure of 13726-16-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13726-16-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 13726-16-4 ]

SDS Specification

Alternatived Products of [ 13726-16-4 ]

Product Details of [ 13726-16-4 ]

CAS No. :	13726-16-4	MDL No. :	MFCD07787490
Formula :	C₈H₇ClO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BZCOHGUBYSDFET-UHFFFAOYSA-N
M.W :	170.59	Pubchem ID :	12909725
Synonyms :

Calculated chemistry of [ 13726-16-4 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.33
TPSA :	26.3 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 :	No
Log Kp (skin permeation) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.482 mg/ml ; 0.00282 mol/l
Class :	Soluble
Log S (Ali) :	-2.38
Solubility :	0.718 mg/ml ; 0.00421 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.08
Solubility :	0.141 mg/ml ; 0.000824 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.25

Safety of [ 13726-16-4 ]

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

Application In Synthesis of [ 13726-16-4 ]

* 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 [ 13726-16-4 ]

[ 13726-16-4 ] Synthesis Path-Downstream 1~14

1
[ 13726-16-4 ]
4,4'-dichloro-3,3'-dimethoxy-benzil [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1955,vol. 77,p. 543,546

2
[ 56962-12-0 ]
[ 77-78-1 ]
[ 13726-16-4 ]

Reference： [1]Journal of Medicinal Chemistry,1989,vol. 32,p. 1757 - 1763
[2]Journal of the American Chemical Society,1955,vol. 77,p. 543,546

3
[ 79-24-3 ]
[ 13726-16-4 ]
[ 27572-01-6 ]

Yield	Reaction Conditions	Operation in experiment
20 g	With potassium fluoride; N,N-dimethylammonium chloride; In toluene; for 20h;Reflux; Dean-Stark;	To a solution of <strong>[13726-16-4]4-chloro-3-methoxy-benzaldehyde</strong> (25 g, 150 mmol) in toluene (300 mL) was added nitroethane (27 g, 300 mol), dimethyamine hydrochloride (36.5 g, 450 mmol) and potassium fluoride (8.7 g, 150 mmol). The mixture was refluxed for 20 hours with a Dean-Stark trap. The reaction mixture was diluted with ethyl acetate (500 mL) and then quenched with 10percent HCl (150 mL). The organic layer was separated, washed with water (150 mL) and brine (150 mL), and then dried over anhydrous Na2SO4 and then concentrated under reduced pressure. The residue was purified by column chromatography to give 1-chloro-2-methoxy-4-[2-nitroprop-1-enyl]benzene (20 g) as a yellow solid.
20 g	With potassium fluoride; N,N-dimethylammonium chloride; In toluene; for 20h;Dean-Stark; Reflux;	Step 1: Preparation of l-ehloro-2-methox -4-\|2-nitroprop-l-enyl\| benzene To a solution of <strong>[13726-16-4]4-chloro-3-methoxy-benzaldehyde</strong> (25 g, 150 mmol) in toluene (300 ml.) was added nitroethane (27 g, 300 mol), dimethyamine hydrochloride (36.5 g, 450 mmol) and potassium fluoride (8.7 g, 1 50 mmol ). The mixture was refluxed for 20 hours with a Dean-Stark trap. The reaction mixture was diluted with ethyl acetate (500 ml . ) and then quenched with 10percent HC1 ( 1 50 ml. ). The organic layer was separated, washed w ith water ( 1 50 mL) and brine ( 1 50 ml. ), and then dried over anhydrous Na2S04 and then concentrated under reduced pressure. The residue was purified by column chromatography to give 1 -chloro-2-metho.xy-4-[ 2-nitroprop- 1 - enyl jbenzene (20 g) as a yellow solid.

Reference： [1]Journal of Medicinal Chemistry,1974,vol. 17,p. 1100 - 1111
[2]Patent: US2015/210682,2015,A1 .Location in patent: Paragraph 0989; 0990
[3]Patent: WO2015/113990,2015,A1 .Location in patent: Page/Page column 113; 114

4
[ 13726-16-4 ]
[ 768-94-5 ]
Adamantan-1-yl-(4-chloro-3-methoxy-benzyl)-amine [ No CAS ]

Reference： [1]Patent: AT335420,1976,
Patent: DE2403138,1975,
Chem.Abstr.,1975,vol. 83

5
[ 13726-16-4 ]
[ 5452-37-9 ]
[ 769062-56-8 ]

Reference： [1]Patent: AT335420,1976,
Patent: DE2403138,1975,
Chem.Abstr.,1975,vol. 83

6
[ 75-52-5 ]
[ 13726-16-4 ]
[ 144181-28-2 ]

Yield	Reaction Conditions	Operation in experiment
66.6%	With sodium hydroxide; In ethanol; at 0℃; for 3h;	4-Chloro-3-methoxybenzaldehyde (lg, 5.88mmol) in ethanol (lOmL) was reacted with nitro methane (358mg,5.88mmol) and ION NaOH (0.6mL, 28.1 lmmol). The resulting mixture was stirred at 0°C for 3 hours to afford 800 mg of the product (66.6percent yield).1H NM (CDC13, 300 MHz): delta 7.97-7.93 (m, 1H), 7.59-7.55 (m, 1H), 7.45- 7.426 (m, 1 H), 7.1-7.09 (dd, 1H), 7.03-7.0 (d, 1H), 3.95 (s, 3H).
66.6%	With sodium hydroxide; In ethanol; at 0℃; for 3h;	Preparation of Intermediate 1-chloro-2-methoxy-4-(2-nitrovinyl)benzene (I-86a) 4-Chloro-3-methoxybenzaldehyde (1 g, 5.88 mmol) in ethanol (10 mL) was reacted with nitro methane (358 mg, 5.88 mmol) and 10N NaOH (0.6 mL, 28.11 mmol). The resulting mixture was stirred at 0° C. for 3 hours to afford 800 mg of the product (66.6percent yield). 1H NMR (CDCl3, 300 MHz): delta 7.97-7.93 (m, 1H), 7.59-7.55 (m, 1H), 7.45-7.426 (m, 1H), 7.1-7.09 (dd, 1H), 7.03-7.0 (d, 1H), 3.95 (s, 3H).

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 4408 - 4414
[2]Patent: WO2012/35078,2012,A1 .Location in patent: Page/Page column 192
[3]Patent: US2014/45872,2014,A1 .Location in patent: Paragraph 1175

7
[ 7677-24-9 ]
[ 13726-16-4 ]
(4-Chloro-3-methoxy-phenyl)-trimethylsilanyloxy-acetonitrile [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1987,vol. 30,p. 1887 - 1891

8
[ 13726-16-4 ]
[ 2181-42-2 ]
2-(4-Chloro-3-methoxy-phenyl)-oxirane [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1982,vol. 25,p. 352 - 358

9
[ 13726-16-4 ]
[ 13726-17-5 ]

Reference： [1]Journal of Medicinal Chemistry,1989,vol. 32,p. 1757 - 1763
[2]Bulletin de la Societe Chimique de France,1966,p. 3311 - 3318

10
[ 13726-17-5 ]
[ 13726-16-4 ]

Yield	Reaction Conditions	Operation in experiment
89%	With manganese dioxide; In dichloromethane; benzene;	D. Synthesis of 4-chloro-3-methoxybenzaldehyde To a solution of (4-chloro-3-methoxyphenyl)methan-1-ol (5.08 g, 29.4 mmol) in benzene (120 mL) was added MnO2 (5.65 g, 65 mmol). The reaction mixture was refluxed for 17 hr, chilled, and filtered through Celite, washing the cake with CH2Cl2 (300 mL). The filtrate was concentrated in vacuo to give 4-chloro-3-methoxybenzaldehyde (4.5 g, 89percent).
89%	With manganese dioxide; In dichloromethane; benzene;	D. Synthesis of 4-chloro-3-methoxybenzaldehyde To a solution of (4-chloro-3-methoxyphenyl)methan-1-ol (5.08 g, 29.4 mmol) in benzene (120 mL) was added MnO2 (5.65 g, 65 mmol). The reaction mixture was refluxed for 17 hr, chilled, and filtered through Celite, washing the cake with CH2Cl2 (300 mL). The filtrate was concentrated in vacuo to give 4-chloro-3-methoxybenzaldehyde (4.5 g, 89percent).
89%	With manganese(IV) oxide; In benzine; for 17h;Reflux;	D. Synthesis of 4-chloro-3-methoxybenzaldehyde (0202) To a solution of (4-chloro-3-methoxyphenyl)methan-1-ol (5.08 g, 29.4 mmol) in benzene (120 mL) was added MnO2 (5.65 g, 65 mmol). The reaction mixture was refluxed for 17 hr, chilled, and filtered through Celite, washing the cake with CH2Cl2 (300mL). The filtrate was concentrated in vacuo to give 4-chloro-3-methoxybenzaldehyde (4.5 g, 89percent).

87%

With pyridinium chlorochromate; In dichloromethane; at 20℃; for 3h;Molecular sieve;

[00154] Step 2. A suspension of pyridinium chlorochromate (1.37 g, 6.34 mmol) in dichloromethane (35 mL) was treated with Celite (2.0 g) and stirred at rt. A solution of (4-chloro-3-methoxyphenyl)methanol (730 mg, 4.23 mmol) in dichloromethane (5 mL) was added in one portion, and the resulting mixture was stirred at rt for 3 h. After this time, the mixture was diluted with diethyl ether, and stirred vigorously. The mixture was then filtered through a pad of silica gel and the collected solids were rinsed with additional diethyl ether. The combined filtrates were concentrated under vacuum to provide 4-chloro-3-methoxybenzaldehyde as a pale tan-yellow solid (630 mg, 87percent). 1H NMR (400 MHz, CDCl3) delta ppm 3.98 (s, 3 H) 7.41 (dd, J=I.9, 1.8 Hz, 1 H) 7.45 (d, J=2.0 Hz, 1 H) 7.55 (d, J=7.6 Hz, 1 H) 9.95 (s, I H).

Reference： [1]Journal of Medicinal Chemistry,1992,vol. 35,p. 4408 - 4414
[2]Patent: US2002/77486,2002,A1
[3]Patent: US6906063,2005,B2
[4]Patent: EP2314593,2016,B1 .Location in patent: Paragraph 0202
[5]Tetrahedron Letters,2005,vol. 46,p. 5417 - 5419
[6]Patent: WO2010/9069,2010,A1 .Location in patent: Page/Page column 47
[7]Journal of Medicinal Chemistry,1987,vol. 30,p. 1887 - 1891
[8]Journal of Medicinal Chemistry,1982,vol. 25,p. 352 - 358
[9]Russian Chemical Bulletin,2012,vol. 61,p. 1616 - 1621
Izv. Akad. Nauk, Ser. Khim.,2012,p. 1599 - 1604

11
[ 75-17-2 ]
[ 13726-14-2 ]
[ 13726-16-4 ]

Reference： [1]Bulletin de la Societe Chimique de France,1966,p. 3311 - 3318

14
[ 13726-16-4 ]
2-chloro-5-methoxy-phenyl magnesium bromide [ No CAS ]
2,4'-dichloro-5,3'-dimethoxy-benzophenone [ No CAS ]

Reference： [1]Journal of the American Chemical Society,1955,vol. 77,p. 543,546

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Isomers

Technical Information

• Alkyl Halide Occurrence • 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 • General Reactivity • Grignard Reaction • Hantzsch Dihydropyridine Synthesis • Henry Nitroaldol Reaction • Hiyama Cross-Coupling Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Julia-Kocienski Olefination • Kinetics of Alkyl Halides • Knoevenagel Condensation • Kumada Cross-Coupling Reaction • 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 Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Ethers • Reformatsky Reaction • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Stetter Reaction • Stille Coupling • Stobbe Condensation • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Tebbe Olefination • Ugi Reaction • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction

Historical Records

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[ 13726-16-4 ]

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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. 13726-16-4 ] {[proInfo.proName]}

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Calculated chemistry of [ 13726-16-4 ] Expand+

Physicochemical Properties

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Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

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[ 13726-16-4 ] Synthesis Path-Downstream 1~14

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Aryls

Chlorides

Aldehydes

Ethers

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[ 13726-16-4 ]