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[ CAS No. 99-86-5 ] {[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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 99-86-5
Chemical Structure| 99-86-5
Structure of 99-86-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 99-86-5 ]

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Product Citations

Product Details of [ 99-86-5 ]

CAS No. :99-86-5 MDL No. :MFCD00001534
Formula : C10H16 Boiling Point : -
Linear Structure Formula :CH3C6H6CH(CH3)2 InChI Key :YHQGMYUVUMAZJR-UHFFFAOYSA-N
M.W : 136.23 Pubchem ID :7462
Synonyms :
Terpilene;p-Mentha-1,3-diene
Chemical Name :1-Isopropyl-4-methylcyclohexa-1,3-diene

Calculated chemistry of [ 99-86-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.12
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -4.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.7
Log Po/w (XLOGP3) : 4.25
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 3.27
Log Po/w (SILICOS-IT) : 2.95
Consensus Log Po/w : 3.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.0689 mg/ml ; 0.000506 mol/l
Class : Soluble
Log S (Ali) : -3.96
Solubility : 0.0149 mg/ml ; 0.000109 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.23
Solubility : 0.806 mg/ml ; 0.00592 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.63

Safety of [ 99-86-5 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P240-P241-P242-P243-P261-P264-P270-P272-P273-P280-P301+P310-P303+P361+P353-P305+P351+P338-P331-P333+P313-P337+P313-P370+P378-P391-P403+P235-P405-P501 UN#:2319
Hazard Statements:H226-H302-H304-H317-H319-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 99-86-5 ]

* 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 [ 99-86-5 ]

[ 99-86-5 ] Synthesis Path-Downstream   1~21

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  • phyllocladene [ No CAS ]
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  • porcelain [ No CAS ]
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  • aluminium oxide [ No CAS ]
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  • diluted aqueous MgCl2 [ No CAS ]
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YieldReaction ConditionsOperation in experiment
With Iron(III) nitrate nonahydrate; oxygen; In acetonitrile; at 55℃; under 750.075 Torr; for 8h; General procedure: Reactions under air were carried out in a glass reactor (50 mL) equipped with a magnetic stir bar and a septum. In a typical run, the catalyst was dissolved in CH3OH (ca. 25 mL), the reactor temperature was adjusted to 55 C, and then substrate (12.5 mmol) was added and the reaction started. All nitrate salts and the iron salts were used in hydrated form as commercially available. When necessary, the system was first evacuated and submitted to gas flux (i.e., dioxygen) at room temperature and then pressurized to 0.10 MPa. Careful optimization of the stirring rate excluded the possibility of controlling by diffusion.
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  • 16
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  • 17
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  • 18
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  • 19
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  • 21
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Technical Information

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