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[ CAS No. 124-76-5 ] {[proInfo.proName]}

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Chemical Structure| 124-76-5
Chemical Structure| 124-76-5
Structure of 124-76-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 124-76-5 ]

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Product Details of [ 124-76-5 ]

CAS No. :124-76-5 MDL No. :MFCD00074821
Formula : C10H18O Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 154.25 Pubchem ID :-
Synonyms :
(±)-Isoborneol;Isobornyl Alcohol;NSC 26350;DL-Isoborneol
Chemical Name :rel-(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol

Calculated chemistry of [ 124-76-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.6
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) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 2.72
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 2.45
Log Po/w (SILICOS-IT) : 2.27
Consensus Log Po/w : 2.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.477 mg/ml ; 0.00309 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.245 mg/ml ; 0.00159 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.91
Solubility : 1.92 mg/ml ; 0.0124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.43

Safety of [ 124-76-5 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P210-P240-P241-P264-P280-P302+P352 UN#:1325
Hazard Statements:H228-H315 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 124-76-5 ]

* 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 [ 124-76-5 ]

[ 124-76-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 30651-24-2 ]
  • [ 124-76-5 ]
  • (1R,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]-2-heptyl-5-nitropicolinic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
79% 5-Nitropyridinecarboxylic acid (336 mg, 2 mmol) was dissolved in thionyl chloride (10 mL).The reaction solution was stirred at 90 ° C for 2 hours, then concentrated and dissolved in dichloromethane (30 ml).Add borneol (323 mg, 2.1 mmol) and triethylamine (404 mg, 4 mmol)The reaction solution was reacted at room temperature for 2 hours. Petroleum ether: ethyl acetate = 2 / 1 separation and purification,Compound 27A was obtained as a white solid (480 g, 79percent yield).
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