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[ CAS No. 574-96-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 574-96-9
Chemical Structure| 574-96-9
Structure of 574-96-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 574-96-9 ]

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Product Citations

Product Details of [ 574-96-9 ]

CAS No. :574-96-9 MDL No. :MFCD00092325
Formula : C11H8O2 Boiling Point : No data available
Linear Structure Formula :C10H6(OH)CHO InChI Key :OITQDWKMIPXGFL-UHFFFAOYSA-N
M.W : 172.18 Pubchem ID :443195
Synonyms :

Calculated chemistry of [ 574-96-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.36
TPSA : 37.3 ?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) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 2.36
Log Po/w (MLOGP) : 1.82
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 2.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.165 mg/ml ; 0.000961 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.18 mg/ml ; 0.00105 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.44
Solubility : 0.0622 mg/ml ; 0.000361 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 574-96-9 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 574-96-9 ]

* 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 [ 574-96-9 ]

[ 574-96-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 574-96-9 ]
  • [ 1671-88-1 ]
  • 3,5-bis(2-pyridyl)-4-[(1-hydroxy-2-naphthylmethylene)amino]-[4H]-1,2,4-triazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
86% In methanol; ethanol; for 24h;Reflux; General procedure: To a solution of the amine (2.90 mmol) in ethanol (10 mL) was slowly added a solution of the corresponding aldehyde (2.90 mmol) in methanol (2 mL). The mixture was refluxed for 24 h and then cooled at room temperature. When a solid did not precipitate, the reaction mixture was evaporated under reduced pressure and gave rise to a solid on standing or on cooling. The resulting product was isolated by filtration, washed successively with cold water, ethanol, and diethyl ether, and recrystallized from ethanol or methanol.
  • 2
  • [ 1006-67-3 ]
  • [ 574-96-9 ]
  • (Z)-1-hydroxy-N-(3-oxo-3-phenylprop-1-en-1-yl)-2-naphthamide [ No CAS ]
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Technical Information

? Acidity of Phenols ? 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 ? 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 ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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