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[ CAS No. 6336-32-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6336-32-9
Chemical Structure| 6336-32-9
Structure of 6336-32-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6336-32-9 ]

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Product Details of [ 6336-32-9 ]

CAS No. :6336-32-9 MDL No. :MFCD09879258
Formula : C18H12N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YCPBCVTUBBBNJJ-UHFFFAOYSA-N
M.W : 256.30 Pubchem ID :95838
Synonyms :

Calculated chemistry of [ 6336-32-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 85.17
TPSA : 31.58 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 4.85
Log Po/w (WLOGP) : 4.96
Log Po/w (MLOGP) : 3.63
Log Po/w (SILICOS-IT) : 5.12
Consensus Log Po/w : 4.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.22
Solubility : 0.00153 mg/ml ; 0.00000596 mol/l
Class : Moderately soluble
Log S (Ali) : -5.25
Solubility : 0.00145 mg/ml ; 0.00000566 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.52
Solubility : 0.00000767 mg/ml ; 0.0000000299 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 6336-32-9 ]

Signal Word:Warning Class:
Precautionary Statements:P280 UN#:
Hazard Statements:H302-H317 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6336-32-9 ]

* 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 [ 6336-32-9 ]

[ 6336-32-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 20651-67-6 ]
  • [ 6336-32-9 ]
  • C38H36N2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
35% With copper; potassium carbonate; at 180℃; for 31h;Inert atmosphere; A nitrogen gas atmosphere was prepared in a reaction vessel equipped with a stirrer, then, a compound 13 (0.8 g) synthesized according to a method described in ?JP-A No. 2011-216484?, 4-n-butyliodobenzene (2.3 g), copper (1.5 g), potassium carbonate (1.6 g) and tetraethylene glycol dimethyl ether (19 ml) were added, and the mixture was stirred at 180 C. for 31 hours. The resultant reaction liquid was cooled down to room temperature, then, water and toluene were added, and the mixture was stirred at room temperature. The resultant organic layer was analyzed HPLC (high performance liquid chromatography) to resultantly observe generation of a compound 15 as the target compound at a yield of 85%. Thereafier, the aqueous layer was separated, and the organic layer was washed with a saturated sodium chloride aqueous solution. To the resultant organic layer was added magnesium sulfate, then, the layer was filtrated, and concentrated to obtain a coarse product.The resultant coarse product was washed with heptane several times, then, recrystallized using toluene, thereby obtaining 0.6 g of a compound 15 (yield: 35%, purity:95.8%) as a white solid. ?H-NMR (THF-d5, 300 MHz): oe (ppm)=1.08 (6H, m), 1.57 (4H, m), 1.85 (4H, m), 2.85 (4H, t), 7.21 (2H, m), 7.40 (4H, m), 7.58 (4H, d), 7.67 (4H, d), 8.19 (4H, m).
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