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[ CAS No. 78-27-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
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Chemical Structure| 78-27-3
Chemical Structure| 78-27-3
Structure of 78-27-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 78-27-3 ]

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Product Citations

Product Details of [ 78-27-3 ]

CAS No. :78-27-3 MDL No. :MFCD00003858
Formula : C8H12O Boiling Point : -
Linear Structure Formula :- InChI Key :QYLFHLNFIHBCPR-UHFFFAOYSA-N
M.W : 124.18 Pubchem ID :6525
Synonyms :

Calculated chemistry of [ 78-27-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.82
TPSA : 20.23 ?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) : -5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 1.39
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 2.07
Consensus Log Po/w : 1.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 2.48 mg/ml ; 0.02 mol/l
Class : Very soluble
Log S (Ali) : -1.77
Solubility : 2.1 mg/ml ; 0.0169 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.0
Solubility : 12.4 mg/ml ; 0.1 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.78

Safety of [ 78-27-3 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338-P332+P313-P337+P313-P405-P501 UN#:2811
Hazard Statements:H302-H311-H315-H319 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 78-27-3 ]

* 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 [ 78-27-3 ]

[ 78-27-3 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 40263-57-8 ]
  • [ 78-27-3 ]
  • [ 108444-30-0 ]
  • 2
  • [ 50-00-0 ]
  • [ 78-27-3 ]
  • [ 494-52-0 ]
  • [ 1072878-63-7 ]
  • 3
  • [ 15274-43-8 ]
  • [ 78-27-3 ]
  • bis(ethyn-1,2-diylcyclohexan-1-ol)bis(tributylphosphine) nickel [ No CAS ]
  • 4
  • [ 19591-17-4 ]
  • [ 78-27-3 ]
  • C16H19NO2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% 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.
  • 5
  • [ 10386-27-3 ]
  • [ 78-27-3 ]
  • 2-((1-hydroxycyclohexyl)ethynyl)isonicotinonitrile [ No CAS ]
  • 6
  • [ 10386-27-3 ]
  • [ 78-27-3 ]
  • 3-bromo-2-(1-hydroxycyclohexyl)-5-cyano[1,2]selenazolo[2,3-a]pyridinium chloride [ No CAS ]
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