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[ CAS No. 25016-01-7 ] {[proInfo.proName]}

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2D 3D

Chemical Structure| 25016-01-7

Chemical Structure| 25016-01-7

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Quality Control of [ 25016-01-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 25016-01-7 ]

SDS Specification

Alternatived Products of [ 25016-01-7 ]

Product Citations

Product Details of [ 25016-01-7 ]

CAS No. :	25016-01-7	MDL No. :	MFCD00003347
Formula :	C₈H₇BrO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IJIBRSFAXRFPPN-UHFFFAOYSA-N
M.W :	215.04	Pubchem ID :	90684
Synonyms :

Calculated chemistry of [ 25016-01-7 ] 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 :	46.02
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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	2.27
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.17 mg/ml ; 0.000791 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.316 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.0999 mg/ml ; 0.000465 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Safety of [ 25016-01-7 ]

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

Application In Synthesis of [ 25016-01-7 ]

* 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 [ 25016-01-7 ]
Downstream synthetic route of [ 25016-01-7 ]

[ 25016-01-7 ] Synthesis Path-Upstream 1~2

1
[ 25016-01-7 ]
[ 7062-40-0 ]

Reference： [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 12, p. 2050 - 2060

2
[ 25016-01-7 ]
[ 679433-91-1 ]

Reference： [1] Bioorganic and Medicinal Chemistry, 2004, vol. 12, # 4, p. 715 - 734

[ 25016-01-7 ] Synthesis Path-Downstream 1~5

1
[ 25016-01-7 ]
[ 19063-55-9 ]

Reference： [1]Synthetic Communications,1999,vol. 29,p. 929 - 936
[2]Chemical Communications,2011,vol. 47,p. 2679 - 2681

2
[ 25016-01-7 ]
[ 81224-16-0 ]

Reference： [1]Journal of Heterocyclic Chemistry,1981,vol. 18,p. 1373 - 1377

3
[ 25016-01-7 ]
[ 144649-99-0 ]

Yield	Reaction Conditions	Operation in experiment
97%	With formic acid; hydroxylamine hydrochloride; sodium acetate; for 15h;Reflux;	5-Bromo-2-methoxybenzaldehyde (20.00 mmol, 4.30 g) was dissolved in formic acid (20 mL) and treated with hydroxylamine hydrochloride (21.00 mmol, 1.45 g) and sodium acetate (26.00 mmol, 2.13 g). The reaction mixture was heated at reflux for 15 hours. The solvent was removed under reduced pressure and the residue was taken up in ethyl acetate (250 mL). The organics were washed with saturated sodium bicarbonate solution (2.x.200 mL) and then dried with MgSO4. The organics were filtered and evaporated under reduced pressure to yield the title compound as a white solid. Yield=4.10 g, 97percent. Analytical LCMS method 2, retention time 6.07 min, M+H=214, 216. 1H NMR: (CDCl3) delta: 7.66-7.61 (m, 2H), 6.87 (d, 1H), 3.92 (s, 3H).
	With sodium hydroxide; formic acid; hydroxylamine hydrochloride; sodium formate;	EXAMPLE I A mixture of 6.45 g 5-bromo-o-anisaldehyde, 2.2 g of hydroxylamine hydrochloride, 4.1 g of sodium formate and 20 mL formic acid were heated at 100° C. with stirring for 1 h. The reaction mixture was poured onto ice water and the mixture was made basic by the careful addition of 50percent sodium hydroxide. The product was extracted with ether, the ether extracts were dried over magnesium sulfate and the solvent was removed in vacuo. The residue was crystallized from ether/hexane to afford 5-bromo-2-methoxybenzonitrile.
	With sodium hydroxide; hydroxylamine hydrochloride; sodium acetate; acetic anhydride; acetic acid;	EXAMPLE I STR31 A mixture of 5-Bromo-o-anisaldehyde (6.45 g), hydroxylamine hydrochloride (2.2 g), sodium acetate (4.1 g) and acetic acid (20 mL) was heated at 100° C. with stirring for 1 h. Acetic anhydride was added (20 mL) and the mixture was refluxed for 8 h. The reaction mixture was poured onto ice water and the mixture was made basic by the careful addition of 50percent sodium hydroxide. The product was extracted with ether, the ether extracts were dried over magnesium sulfate and the solvent was removed in vacuo. The residue was crystallized from ether/hexane to afford 5-Bromo-2-methoxy-benzonitrile.

With sodium hydroxide; hydroxylamine hydrochloride; sodium acetate; acetic anhydride; acetic acid;

EXAMPLE I STR21 A mixture of 5-Bromo-o-anisaldehyde (6.45 g), hydroxylamine hydrochloride (2.2 g), sodium acetate (4.1 g) and acetic acid (20 mL) was heated at 100° C. with stirring for 1 h. Acetic anhydride was added (20 mL) and the mixture was refluxed for 8 h. The reaction mixture was poured onto ice water and the mixture was made basic by the careful addition of 50percent sodium hydroxide. The product was extracted with ether, the ether extracts were dried over magnesium sulfate and the sovent was removed in vacuo. The residue was crystallized from ether/hexane to afford 5-Bromo-2-methoxybenzonitrile.

Reference： [1]Science China Chemistry,2015,vol. 58,p. 747 - 750
[2]Patent: US2009/247519,2009,A1 .Location in patent: Page/Page column 143
[3]Patent: US2003/18025,2003,A1
[4]Patent: US5633376,1997,A
[5]Patent: US5159083,1992,A

4
[ 7504-94-1 ]
[ 25016-01-7 ]
[ 1333991-76-6 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 5266 - 5269

5
[ 850568-54-6 ]
[ 25016-01-7 ]
3'-formyl-4'-methoxybiphenyl-4-carboxylic acid tert-butyl ester [ No CAS ]

Reference： [1]ACS Medicinal Chemistry Letters,2016,vol. 7,p. 692 - 696

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Technical Information

? Acidity of Phenols ? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Halogenation of Phenols ? 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 ? Oxidation of Phenols ? Passerini Reaction ? Paternò-Büchi Reaction ? Pechmann Coumarin Synthesis ? 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 Dihalides ? Reactions of Ethers ? Reformatsky Reaction ? Reimer-Tiemann 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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[ 25016-01-7 ]

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