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[ CAS No. 53860-74-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 53860-74-5
Chemical Structure| 53860-74-5
Chemical Structure| 53860-74-5
Structure of 53860-74-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 53860-74-5 ]

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Product Details of [ 53860-74-5 ]

CAS No. :53860-74-5 MDL No. :MFCD01659783
Formula : C10H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :GOFAYQFZGHXFTL-UHFFFAOYSA-N
M.W : 176.17 Pubchem ID :40908
Synonyms :

Calculated chemistry of [ 53860-74-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.09
TPSA : 39.44 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) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 1.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.414 mg/ml ; 0.00235 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.499 mg/ml ; 0.00283 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.0769 mg/ml ; 0.000437 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.24

Safety of [ 53860-74-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P305+P351+P338-P304+P340-P405-P501 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 53860-74-5 ]

* 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 [ 53860-74-5 ]

[ 53860-74-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 50551-63-8 ]
  • [ 68-12-2 ]
  • [ 53860-74-5 ]
  • 2
  • [ 50551-57-0 ]
  • [ 53860-74-5 ]
YieldReaction ConditionsOperation in experiment
76% To a stirred slurry LiAIH4 (0.1 14 g, 3 mmol) in anhydrous Et2O (5 ml) was added drop wise the solution of ethyl-<strong>[50551-57-0]6-methoxybenzofuran-2-carboxylate</strong> (0.380 g, 1 .73 mmol) and stirring was continued for 0.5 h at room temperature. The reaction mixture was quenched with EtOAc:H2O:MeOH mixture (7:3:1 ), diluted to 20 ml with EtOAc and filtered through Celite. The filtrate was evaporated and the residue was dried in vacuo to give the creamy paste (0.324 g) which was used as such for next step. This (0.310 g) was dissolved in anhydrous dioxane (10 ml) and MnO2 (1 g, excess) was added to it. The suspension was stirred at reflux for 3 h, cooled to room temperature and filtered through Celite pad. The filtrate was evaporated to dryness and the residue was purified by FCC (SiO2, hexane: EtOAc; 70:30), to give the title compound (0.182 g; 76%), as light pink crystalline solid. 1H-NMR (CDCI3) 3.87 (s, 3H); 6.96 (dd, 1 H, J = 2.22, 8.73 Hz); 7.03 (d, 1 H, J = 1.83 Hz); 7.48 (s, 1 H); 7.59 (d, 1 H, J = 8.7 Hz); 9.74 (s, 1 H
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