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[ CAS No. 1583-59-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 1583-59-1
Chemical Structure| 1583-59-1
Structure of 1583-59-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1583-59-1 ]

CAS No. :1583-59-1 MDL No. :MFCD00236217
Formula : C7H4F2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :DGCOGZQDAXUUBY-UHFFFAOYSA-N
M.W : 158.10 Pubchem ID :74103
Synonyms :

Calculated chemistry of [ 1583-59-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.65
TPSA : 18.46 ?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) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 2.5
Log Po/w (WLOGP) : 2.85
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 2.32
Consensus Log Po/w : 2.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.8
Solubility : 0.251 mg/ml ; 0.00159 mol/l
Class : Soluble
Log S (Ali) : -2.53
Solubility : 0.463 mg/ml ; 0.00293 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.327 mg/ml ; 0.00207 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1583-59-1 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P240-P241-P242-P243-P261-P264-P272-P280-P303+P361+P353-P333+P313-P370+P378-P403+P235-P501 UN#:1993
Hazard Statements:H225-H315-H317 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 1583-59-1 ]

* 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 [ 1583-59-1 ]

[ 1583-59-1 ] Synthesis Path-Downstream   1~4

  • 2
  • [ 75-21-8 ]
  • [ 1583-59-1 ]
  • [ 334778-39-1 ]
YieldReaction ConditionsOperation in experiment
38% 2,2-Difluoro-1,3-benzodioxole (0.56 mL, 5.0 mmol) was added to a solution of sec-butyllithium (in THF, 10 mL, 5.0 mmol) in cyclohexane at -78 C. The reaction mixture was treated with ethylene oxide (2.2 g, 50 mmol) and allowed to warm to 23 C. After 2 h, the reaction mixture was diluted with ether (100 mL), washed with water (5×25 mL) then brine (2×25 mL). The organic layer was dried (Na2SO4), concentrated in vacuo and the residue was purified by silica gel column chromatography (5-50% EtOAc in hexanes) to yield 2-(2,2-difluorobenzo[1,3]dioxol-4-yl)ethanol (286 mg, 38%).
  • 3
  • [ 1583-59-1 ]
  • [ 124-38-9 ]
  • [ 126120-85-2 ]
  • 4
  • [ 503-30-0 ]
  • [ 1583-59-1 ]
  • [ 531508-38-0 ]
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