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[ CAS No. 613-33-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 613-33-2
Chemical Structure| 613-33-2
Structure of 613-33-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 613-33-2 ]

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Product Details of [ 613-33-2 ]

CAS No. :613-33-2 MDL No. :MFCD00008545
Formula : C14H14 Boiling Point : -
Linear Structure Formula :- InChI Key :RZTDESRVPFKCBH-UHFFFAOYSA-N
M.W : 182.26 Pubchem ID :11941
Synonyms :

Calculated chemistry of [ 613-33-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.81
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.78
Log Po/w (XLOGP3) : 5.09
Log Po/w (WLOGP) : 3.97
Log Po/w (MLOGP) : 5.32
Log Po/w (SILICOS-IT) : 4.54
Consensus Log Po/w : 4.34

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.75
Solubility : 0.00328 mg/ml ; 0.000018 mol/l
Class : Moderately soluble
Log S (Ali) : -4.83
Solubility : 0.00268 mg/ml ; 0.0000147 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.69
Solubility : 0.000374 mg/ml ; 0.00000205 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.3

Safety of [ 613-33-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 613-33-2 ]

* 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 [ 613-33-2 ]

[ 613-33-2 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 64-77-7 ]
  • [ 592-31-4 ]
  • [ 613-33-2 ]
  • [ 108-88-3 ]
  • 2
  • [ 29110-75-6 ]
  • [ 4630-20-0 ]
  • [ 613-33-2 ]
  • [ 620-94-0 ]
  • [ 599-66-6 ]
  • 3
  • [ 613-33-2 ]
  • p-tolyl-silicon trichloride [ No CAS ]
  • [ 17919-34-5 ]
  • 4
  • {η2-1,2-bis(diphenylarsino)benzene}bis(4-methylphenyl)platinum(II) [ No CAS ]
  • {η2-1,2-bis(diphenylarsino)benzene}bis(4-(t-butyl)phenyl)platinum(II) [ No CAS ]
  • [ 613-33-2 ]
  • [ 1625-91-8 ]
  • 1-(4-tert-butylphenyl)-4-methylbenzene [ No CAS ]
  • 5
  • {η2-cis-1,2-bis(diphenylarsino)ethene}bis(4-methylphenyl)platinum(II) [ No CAS ]
  • {η2-cis-1,2-bis(diphenylarsino)ethene}bis(4-(t-butyl)phenyl)platinum(II) [ No CAS ]
  • [ 613-33-2 ]
  • [ 1625-91-8 ]
  • 1-(4-tert-butylphenyl)-4-methylbenzene [ No CAS ]
  • 6
  • {η2-1,2-bis(diphenylarsino)ethane}bis(4-methylphenyl)platinum(II) [ No CAS ]
  • {η2-1,2-bis(diphenylarsino)ethane}bis(4-(t-butyl)phenyl)platinum(II) [ No CAS ]
  • [ 613-33-2 ]
  • [ 1625-91-8 ]
  • 1-(4-tert-butylphenyl)-4-methylbenzene [ No CAS ]
  • 7
  • {η2-bis(diphenylstibino)methane}bis(4-methylphenyl)platinum(II) [ No CAS ]
  • {η2-bis(diphenylstibino)methane}bis{4-(t-butyl)phenyl}platinum(II) [ No CAS ]
  • [ 613-33-2 ]
  • [ 1625-91-8 ]
  • 9
  • [ 31161-46-3 ]
  • [ 4294-57-9 ]
  • [ 613-33-2 ]
  • [ 855631-70-8 ]
  • 5,5'-Dibenzoyl-[2,2']bithienyl [ No CAS ]
  • 10
  • [ 1576-35-8 ]
  • [ 613-33-2 ]
  • [ 599-66-6 ]
  • 11
  • [ 98-59-9 ]
  • [ 613-33-2 ]
  • [ 599-66-6 ]
  • 13
  • [ 2935-90-2 ]
  • [ 824-79-3 ]
  • [ 15441-06-2 ]
  • [ 613-33-2 ]
  • [ 108-88-3 ]
  • 3-(4-methylphenylsulfanyl)propionic acid methyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
50%Chromat. With silver(I) acetate; palladium dichloride; In dimethyl sulfoxide; N,N-dimethyl-formamide; at 120℃; for 0.166667h;Microwave irradiation; General procedure: Aryl sulfinate metal salt (0.36 mmol or 0.18 mmol), PdCl2 (0.06 mmol), AgNO3(0.6 mmol), DMF/DMSO (v/v = 19/1, 2 mL), and thiol (0.3 mmol) were added to the microwave tube. The tube was sealed and stirred for 5 min at ambient temperature. The tube was then heated at 40W for 10 min at 120 °C. After cooling down, the resulting suspensions were filtered off and washed with CH2Cl2. A small amount of silica gel was added into the filtrate, and then evaporated. The residue was purified by flash chromatography on silica with hexane/EA to provide the desired product.
  • 14
  • [ 613-33-2 ]
  • [ 18992-65-9 ]
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