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[ CAS No. 499-75-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 499-75-2
Chemical Structure| 499-75-2
Structure of 499-75-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 499-75-2 ]

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Product Details of [ 499-75-2 ]

CAS No. :499-75-2 MDL No. :MFCD00002236
Formula : C10H14O Boiling Point : -
Linear Structure Formula :OHC6H3(CH3)CH(CH3)2 InChI Key :RECUKUPTGUEGMW-UHFFFAOYSA-N
M.W : 150.22 Pubchem ID :10364
Synonyms :
Cymophenol;p-Cymen-2-ol;Karvakrol;BRN-1860514;Antioxine;NSC 6188;Isopropyl o-cresol
Chemical Name :5-Isopropyl-2-methylphenol

Calculated chemistry of [ 499-75-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.01
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) : -4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 3.49
Log Po/w (WLOGP) : 2.82
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.31
Solubility : 0.074 mg/ml ; 0.000492 mol/l
Class : Soluble
Log S (Ali) : -3.6
Solubility : 0.0379 mg/ml ; 0.000253 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.146 mg/ml ; 0.000971 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 499-75-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 499-75-2 ]

* 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 [ 499-75-2 ]

[ 499-75-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 499-75-2 ]
  • [ 27486-87-9 ]
  • C34H35NO3S [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: Suitably protected compounds (16-20, 23-26,and 28) (5.1 mmol) were dissolved in DMF (2 mL) and DCM (10 mL), and then added with DCC (5.1 mmol). After 1 h under stirring at room temperature, the reaction mixture was added with DMAP (0.16 mmol) and carvacrol (5.1 mmol) and stirred overnight at room temperature. After reduced pressure filtration, the solvent was evaporated and the residue was extracted with AcOEt/NaCl ss. The organic layer was dried over anhydrous Na2SO4 and evaporated under vacuum. Chromatographic purification with DCM/AcOEt 1:1 as eluant provided the desired compounds in good yields (2-7, 9-10, 21, and 27).
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