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[ CAS No. 59236-37-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 59236-37-2
Chemical Structure| 59236-37-2
Structure of 59236-37-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 59236-37-2 ]

Related Doc. of [ 59236-37-2 ]

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Product Citations

Product Details of [ 59236-37-2 ]

CAS No. :59236-37-2 MDL No. :MFCD10696881
Formula : C7H6ClNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :WVXCOXXJTWKDPJ-UHFFFAOYSA-N
M.W : 155.58 Pubchem ID :11252138
Synonyms :

Calculated chemistry of [ 59236-37-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.24
TPSA : 43.09 ?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) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 1.9
Consensus Log Po/w : 1.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.358 mg/ml ; 0.0023 mol/l
Class : Soluble
Log S (Ali) : -2.85
Solubility : 0.218 mg/ml ; 0.0014 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.402 mg/ml ; 0.00258 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.0

Safety of [ 59236-37-2 ]

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

Application In Synthesis of [ 59236-37-2 ]

* 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 [ 59236-37-2 ]

[ 59236-37-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 37585-16-3 ]
  • [ 59236-37-2 ]
YieldReaction ConditionsOperation in experiment
89% With manganese(IV) oxide; In dichloromethane; at 20℃; for 23h;Inert atmosphere; General procedure: To a solution of 1a (1.2 g, 7.61 mmol) in CH2Cl2 (20 mL) was added MnO2 (2.6 g, 30.1 mmol) and stirred at rt under an Ar atmosphere. After 23 h with stirring, the reaction mixture was filtrated and evaporated. The residue was crystallized from AcOEt to give 7a (1.0 g, 85%) as a yellow needle crystal.
84% With manganese(IV) oxide; In dichloromethane; at 20℃; for 48h;Inert atmosphere; General procedure: Benzyl alcohol derivative 11 (1 eq.) was dissolved in CH2Cl2 (0.4 M). Manganese (IV) oxide (2.1 eq.)was added under argon and the solution was left to stir at room temperature for 48 h. The progress ofthe reaction was monitored by TLC analysis. After completion, manganese oxide was filtered off andthe resulting filtrate was concentrated under reduced pressure. The crude product was purified by silicacolumn chromatography employing mixtures of n-hexane and ethyl acetate as eluents to obtain thedesired product 10.
76.2% With manganese(IV) oxide; In dichloromethane; at 20℃; for 40h;Inert atmosphere; In a 2L 3-neck round bottom flask, the stirred solution of <strong>[37585-16-3](2-amino-4-chlorophenyl)methanol</strong> 2 (32 g, 203.82 mmol) in DCM (765 mL), manganese(IV) oxide (150 g, 1.724 mol) was added at rt. The resulting reaction mixture was stirred at rt under argon atmosphere for 40 h. On completion of reaction the reaction mixture was filtered through CELITE pad and solid residue was washed thoroughly with DCM (1000 mL). The combined filtrate was concentrated under reduced pressure to give 2-amino-4-chlorobenzaldehyde as orange solid. Yield: 24g (76.2 %).
74.1% With manganese(IV) oxide; In dichloromethane; at 20℃;Inert atmosphere; A mixture of (2-amino-4- chlorophenyl)methanol (3.8 g, 24.2 mmol) and MnC (8.4 g, 96.8 mmol) in CH2CI2 (60 mL) was stirred at r.t. overnight under N2. The resulting mixture was filtered and concentrated under reduced pressure. The residue was re-crystallized from EtOAc/PE to give 2-amino-4-chlorobenzaldehyde (2.8 g, 74.1% yield). LC-MS: m/z: 156 (M+H)+.

  • 2
  • [ 326-62-5 ]
  • [ 59236-37-2 ]
  • 7-chloro-3-(2-fluorophenyl)quinolin-2-amine [ No CAS ]
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Technical Information

? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling 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 ? Mannich Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? 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 ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Vilsmeier Reagent ? 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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