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[ CAS No. 6272-26-0 ] {[proInfo.proName]}

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Chemical Structure| 6272-26-0
Chemical Structure| 6272-26-0
Structure of 6272-26-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6272-26-0 ]

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Product Details of [ 6272-26-0 ]

CAS No. :6272-26-0 MDL No. :MFCD00068174
Formula : C8H6O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 150.13 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 6272-26-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.23
TPSA : 46.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 1.12
Log Po/w (WLOGP) : 0.97
Log Po/w (MLOGP) : 0.12
Log Po/w (SILICOS-IT) : 1.69
Consensus Log Po/w : 1.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.88
Solubility : 1.98 mg/ml ; 0.0132 mol/l
Class : Very soluble
Log S (Ali) : -1.69
Solubility : 3.06 mg/ml ; 0.0204 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.98
Solubility : 1.56 mg/ml ; 0.0104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 6272-26-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6272-26-0 ]

* 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 [ 6272-26-0 ]

[ 6272-26-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 6272-26-0 ]
  • [ 23681-89-2 ]
  • 2
  • [ 13196-11-7 ]
  • [ 6272-26-0 ]
  • [ 1020947-92-5 ]
  • [ 23681-89-2 ]
YieldReaction ConditionsOperation in experiment
92% With ammonium chloride;palladium dihydroxide; In tetrahydrofuran; hydrogenchloride; methanol; ethyl acetate; Preparation 3 2,3-Dihydro-benzofuran-6-ol 6-Hydroxy-2H-benzofuran-3-one (3 g) was suspended in anhydrous tetrahydrofuran under an argon atmosphere and cooled to 0° C. Lithium aluminium hydride (20 ml of a 1M solution in tetrahydrofuran) was added dropwise over 10 min and the reaction allowed to reach room temperature over 2 hours. The reaction was cooled to 0° C. and treated dropwise with saturated ammonium chloride solution. Ethyl acetate (200 ml) was added and the mixture filtered through Celite. The ethyl acetate layer was separated, dried (MgSO4) and evaporated to dryness under reduced pressure. The resulting mixture of 2,3-dihydro-benzofuran-3,6-diol and benzofuran-6-ol (approximately 1:1 by 250 MHz 1H NMR) was dissolved in a mixture of hydrochloric acid (200 ml, 5M aqueous solution) and methanol (300 ml) and palladium hydroxide (0.5 g) added. The mixture was stirred under a hydrogen atmosphere for 3 hours then filtered through Celite. The organics were removed by evaporation under reduced pressure and the resulting solution neutralised with concentrated anmmonia solution. The product was extracted into dichloromethane. The dichloromethane solution was dried (MgSO4) and evaporated to dryness under reduced pressure to yield the title compound (2.5 g, 92percent). 1H NMR (250 MHz, CDCl3) delta: 3.11 (2H, t, J=8.4 Hz), 4.57 (2H, t, J=8.4 Hz), 6.27-6.34 (2H, m), 6.92-7.02 (1H, m); m/z (API+): 139.1 (M+3H+).
  • 3
  • [ 6272-26-0 ]
  • [ 60186-33-6 ]
  • 2-[(3-ethoxy-4-benzyloxyphenyl)methylene]-6-hydroxy-3(2H)-benzofuranone [ No CAS ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In methanol; EXAMPLE 17 Synthesis of 2-[(3-ethoxy-4-benzyloxyphenyl)methylene]-6-hydroxy-3(2H)-benzofuranone After 6-hydroxy-2H-benzofuran-3-one 1 g and <strong>[60186-33-6]3-ethoxy-4-benzyloxybenzaldehyde</strong> 1.80 g were dissolved in methanol 75 ml, concentrated hydrochloric acid 50 ml was added, and the mixture was refluxed for 1.5 hours. The solution was cooled to room temperature, and precipitated crystals were filtered and dried over phosphorous pentoxide at a temperature of 60 C. for four hours under reduced pressure to obtain the desired compound 1.33 g. FAB MASS; 389 (M+1) 1H-NMR (ppm, in DMSO-d6); 1.34 (3H, t), 4.08 (3H, s), 5.14 (2H, s), 6.70-6.73 (3H, m), 6.79 (1H, s), 7.08 (1H, d, J=8.5 Hz), 7.39-7.60 (8H, m), 11.11 (1H, s)
  • 4
  • [ 6272-26-0 ]
  • [ 13196-11-7 ]
  • [ 23681-89-2 ]
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