73289-79-9|5-Formyl-2-hydroxybenzonitrile| Ambeed

Alternatived Products of [ 73289-79-9 ]

Product Details of [ 73289-79-9 ]

CAS No. :	73289-79-9	MDL No. :	MFCD16999751
Formula :	C₈H₅NO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PWQHSYDCGDVARU-UHFFFAOYSA-N
M.W :	147.13	Pubchem ID :	22112548
Synonyms :

Calculated chemistry of [ 73289-79-9 ] Expand+

Safety of [ 73289-79-9 ]

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

Application In Synthesis of [ 73289-79-9 ]

* 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 [ 73289-79-9 ]

[ 73289-79-9 ] Synthesis Path-Downstream 1~1

1
[ 22532-60-1 ]
copper(l) cyanide [ No CAS ]
[ 73289-79-9 ]

Yield	Reaction Conditions	Operation in experiment
	With 1-methyl-pyrrolidin-2-one; at 180℃; for 5h;	Step A: <strong>[22532-60-1]2-bromo-4-hydroxybenzaldehyde</strong> (3.0 g, 14.9 mmol), cuprous cyanide (1.74 g, 19.4 mmol)A mixture with N-methylpyrrolidone (15 mL) was stirred at 180 ° C for 5 hours. Cool to room temperature,Ethyl acetate (50 mL) and water (50 mL) were added. After filtering through diatomaceous earth, layering,The aqueous phase was extracted with EtOAc (40 mL EtOAc)Dry over anhydrous sodium sulfate. The solvent was evaporated under reduced pressure and the product was purified by column chromatography (200-300 mesh silica gel,Ethyl acetate: dichloromethane = 1:15 elution),To give 5-formyl-2-hydroxybenzonitrile (23) and a small amount of residual N-methylpyrrolidone,The total weight of the mixture (2.40 g) was used directly in the next reaction.

Reference： [1]Patent: CN108727267,2018,A .Location in patent: Paragraph 0093; 0094; 0095

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Isomers

Technical Information

• Acidity of Phenols • Barbier Coupling Reaction • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Blaise Reaction • Blanc Chloromethylation • Bucherer-Bergs Reaction • Catalytic Hydrogenation • 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 • Grignard Reaction • Halogenation of Phenols • 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 • 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 • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reformatsky Reaction • Reimer-Tiemann Reaction • Ritter Reaction • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Stetter Reaction • Stobbe Condensation • Tebbe Olefination • Thorpe-Ziegler Reaction • Ugi Reaction • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction

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[ 73289-79-9 ]

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Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.57
TPSA :	61.09 Å²

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.98 cm/s

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.09

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

Log S (ESOL) :	-2.17
Solubility :	0.987 mg/ml ; 0.00671 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.354 mg/ml ; 0.0024 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	2.15 mg/ml ; 0.0146 mol/l
Class :	Soluble

Product Details of [ 73289-79-9 ]

Calculated chemistry of [ 73289-79-9 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 73289-79-9 ]

Application In Synthesis of [ 73289-79-9 ]

[ 73289-79-9 ] Synthesis Path-Downstream 1~1

Technical Information