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[ CAS No. 61348-47-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 61348-47-8
Chemical Structure| 61348-47-8
Structure of 61348-47-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 61348-47-8 ]

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Product Details of [ 61348-47-8 ]

CAS No. :61348-47-8 MDL No. :MFCD00218653
Formula : C9H7NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :DBDXTIAEVFSDNN-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :578506
Synonyms :

Calculated chemistry of [ 61348-47-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.96
TPSA : 46.26 ?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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.73
Log Po/w (XLOGP3) : 1.68
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : 1.97
Consensus Log Po/w : 1.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.498 mg/ml ; 0.00309 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 0.873 mg/ml ; 0.00542 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.109 mg/ml ; 0.000678 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.36

Safety of [ 61348-47-8 ]

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

Application In Synthesis of [ 61348-47-8 ]

* 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 [ 61348-47-8 ]

[ 61348-47-8 ] Synthesis Path-Downstream   1~15

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YieldReaction ConditionsOperation in experiment
5.22 g With hydroxylamine hydrochloride; In ethanol; at 78℃; for 1h; To a 100 mL flask was added 15 mL N-methylpyrrolidone, 1-(2-hydroxyphenyl) ethanone (5.03 g, 36.87mmol) and dimethoxy-N,N-dimethylmethanamine (6.21 g, 52.15 mmol) at room temperature. Thereaction mixture was heated to 90 C, stirred at 90 C for 40 min, then cooled to room temperature.Ethanol (50 mL) and hydroxylamine hydrochloride (3.84 g, 55.19 mmol) were added, then the solutionwas heated to 78 C and stirred for 1 h. The reaction mixture was concentrated. The residue washeated to 45 C, then, 125 mL water was added dropwise over 0.5 h. The solution was stirred at 45 Cfor 30 min, then cooled to room temperature and stirred overnight before the solid was collected byfiltration, washed with 20 mL water and dried in an evaporator at 50 C for 4 h to afford 2-(isoxazol-5-yl)phenol as a white solid 5.22 g, (87.7%).
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  • 12
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YieldReaction ConditionsOperation in experiment
87.3% With potassium carbonate; In ethanol; water; at 75℃; for 19h; To a 250 mL flask was added 2-(isoxazol-5-yl)-3-methoxyphenol (5.02 g, 31.15 mmol), potassiumcarbonate (6.03 g, 43.63 mmol), ethanol (50 mL), and water (25 mL) at room temperature. Thereaction mixture was heated to 90 oC (oil bath temperature) and stirred for 19 h. The solution wasconcentrated, then, dichloromethane (50 mL) was added. The solution was stirred at roomtemperature for 1 h, then, filtered. The solid product was washed with water (2.5 mL) anddichloromethane (25 mL) then dried in an evaporator at 50 C to afford 2-amino-5-methoxy-4Hchromen-4-one (4.38 g, 87.3% yield) as a light yellow solid.
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  • 5-[2-(3<i>H</i>-imidazol-4-ylmethoxy)-phenyl]-isoxazole [ No CAS ]
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