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[ CAS No. 127-66-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 127-66-2
Chemical Structure| 127-66-2
Structure of 127-66-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 127-66-2 ]

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Product Details of [ 127-66-2 ]

CAS No. :127-66-2 MDL No. :MFCD00004454
Formula : C10H10O Boiling Point : No data available
Linear Structure Formula :HCCC(OH)CH3C6H5 InChI Key :KSLSOBUAIFEGLT-UHFFFAOYSA-N
M.W : 146.19 Pubchem ID :92098
Synonyms :

Calculated chemistry of [ 127-66-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.04
TPSA : 20.23 ?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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 1.5
Log Po/w (MLOGP) : 2.4
Log Po/w (SILICOS-IT) : 2.2
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.05
Solubility : 1.29 mg/ml ; 0.00883 mol/l
Class : Soluble
Log S (Ali) : -1.57
Solubility : 3.9 mg/ml ; 0.0267 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.32
Solubility : 0.701 mg/ml ; 0.0048 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 127-66-2 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 127-66-2 ]

* 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 [ 127-66-2 ]

[ 127-66-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 127-66-2 ]
  • [ 137215-27-1 ]
  • C30H24O4S2 [ No CAS ]
  • 2
  • [ 127-66-2 ]
  • [ 50-00-0 ]
  • [ 494-52-0 ]
  • [ 1072878-40-0 ]
  • 3
  • [ 127-66-2 ]
  • [ 19591-17-4 ]
  • C18H17NO2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; In acetonitrile; at 20℃;Inert atmosphere; General procedure: In a round-bottomed flask (50 mL) equipped with <strong>[19591-17-4]N-(2-iodophenyl)acetamide</strong> [3] (0.8 g, 3.06 mmol), Pd(PPh3)2Cl2 (0.05 g, 0.08 mmol), CuI (0.03 g, 0.15 mmol) and acetonitrile (20 mL), was added 2-methyl-3-butyne-2-ol (0.33 mL, 3.37 mmol) and Et3N (1.71 mL, 12.25 mmol). The mixture was stirred at room temperature for 6-8 h. Upon completion of the reaction (TLC), the mixture was filtered, the solid residue washed with EtOAc and washings added to the filtrate. The combined solution was concentrated under reduced pressure. The oily material obtained was subjected to column chromatography (hexane/ethyl acetate 4:1) to afford the desired product 1a. Propargyl alcohols 1b-1m were prepared by using the same experimental procedure. Among these compounds, 1a and 1d are known.
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