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[ CAS No. 61072-56-8 ] {[proInfo.proName]}

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Chemical Structure| 61072-56-8
Chemical Structure| 61072-56-8
Structure of 61072-56-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 61072-56-8 ]

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Product Details of [ 61072-56-8 ]

CAS No. :61072-56-8 MDL No. :MFCD00143282
Formula : C7H4ClFO Boiling Point : No data available
Linear Structure Formula :- InChI Key :UVGYSEIWAOOIJR-UHFFFAOYSA-N
M.W : 158.56 Pubchem ID :2724908
Synonyms :

Calculated chemistry of [ 61072-56-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.8
TPSA : 17.07 Ų

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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.41

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.53
Solubility : 0.468 mg/ml ; 0.00295 mol/l
Class : Soluble
Log S (Ali) : -2.1
Solubility : 1.26 mg/ml ; 0.00796 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.0938 mg/ml ; 0.000592 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 61072-56-8 ]

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

Application In Synthesis of [ 61072-56-8 ]

* 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 [ 61072-56-8 ]

[ 61072-56-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 61072-56-8 ]
  • [ 138007-24-6 ]
  • C17H22ClNO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
19 g With 1,3-dimethyl-2-imidazolidinone; potassium carbonate; at 100℃; for 15h; (1) A suspension of Compound 1 (10.0 g), Compound 2 (14.0 g), and potassium carbonate (13.1 g) in 1,3-dimethyl-2-imidazolidinone (80 mL) was stirred at 100°C for 15 hours. The reaction mixture was cooled to room temperature, then water was added thereto, and extracted with ethyl acetate. The resultant organic layer was washed with water and saturated saline, dried, and concentrated under reduced pressure. The residue was purified with silica gel column chromatography (hexane:ethyl acetate=99:1-90:10) to give Compound 3 (19.0 g) as a yellow viscous material. MS (APCI) : m/z 324/326 [M+H]+
  • 2
  • [ 33689-29-1 ]
  • [ 61072-56-8 ]
  • methyl 1-(5-chloro-2-formylphenoxy)cyclopropane-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
20% A vial was charged with <strong>[33689-29-1]methyl 1-hydroxycyclopropane-1-carboxylate</strong> (1.28 g, 11.0 mmol, 1.10 equiv) and THF (20 mL). Sodium hydride (60% in oil, 600 mg, 15.0 mmol, 1.50 equiv) was added dropwise at 0 C. The resulting solution was stirred for 0.5 h at room temperature. Then 4- chloro-2-fluorobenzaldehyde (1.59 g, 10.0 mmol, 1.00 equiv) was added. The resulting solution was stirred overnight at room temperature and quenched by water (20 mL). The mixture was extracted with DCM (3 x 30 mL) and the organic layers were combined, washed with water (3 x 10 mL), dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure. The residue was chromatographed on a silica gel column to provide 500 mg (20% yield) of methyl 1-(5- chloro-2-formylphenoxy)cyclopropane-1-carboxylate as a white solid. LCMS (ESI, m/z): 255 [M+H].
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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
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