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[ CAS No. 2979-19-3 ] {[proInfo.proName]}

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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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 2979-19-3
Chemical Structure| 2979-19-3
Structure of 2979-19-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2979-19-3 ]

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Product Details of [ 2979-19-3 ]

CAS No. :2979-19-3 MDL No. :MFCD00040178
Formula : C8H14O Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZVJQBBYAVPAFLX-UHFFFAOYSA-N
M.W : 126.20 Pubchem ID :76322
Synonyms :

Calculated chemistry of [ 2979-19-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.4
TPSA : 17.07 ?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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.74
Solubility : 2.31 mg/ml ; 0.0183 mol/l
Class : Very soluble
Log S (Ali) : -1.75
Solubility : 2.26 mg/ml ; 0.0179 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.16
Solubility : 0.879 mg/ml ; 0.00697 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.51

Safety of [ 2979-19-3 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P303+P361+P353-P305+P351+P338+P310-P403+P235 UN#:2924
Hazard Statements:H225-H318 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2979-19-3 ]

* 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 [ 2979-19-3 ]

[ 2979-19-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 2979-19-3 ]
  • [ 1309788-50-8 ]
  • 2
  • [ 694-31-5 ]
  • [ 2979-19-3 ]
  • [ 1430753-48-2 ]
YieldReaction ConditionsOperation in experiment
Example 185A 3,3-dimethyl-1-((5-methyl-1H-pyrazol-1-yl)methyl)cyclohexanol To a cold (-78 C.) solution of nBuLi (12.48 mL) in tetrahydrofuran (40 mL) was added a solution of <strong>[694-31-5]1,5-dimethyl-1H-pyrazole</strong> (3.0 g) in tetrahydrofuran (3 mL) dropwise. After stirring for 1 hour, a solution of 3,3-dimethylcyclohexanone (3.94 g) in tetrahydrofuran (3 mL) was added dropwise, and the reaction was allowed to warm to 0 C. After stirring for 1 hour, the reaction mixture was diluted with ether (100 mL), washed with water (50 mL) and brine (50 mL), dried over magnesium sulfate, filtered, and concentrated. Purification of the residue by silica gel chromatography, eluting with a gradient of 3% to 25% ethyl acetate in hexanes, gave the title compound.
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