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[ CAS No. 250285-32-6 ] {[proInfo.proName]}

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Chemical Structure| 250285-32-6
Chemical Structure| 250285-32-6
Structure of 250285-32-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 250285-32-6 ]

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Product Details of [ 250285-32-6 ]

CAS No. :250285-32-6 MDL No. :MFCD02684545
Formula : C27H37ClN2 Boiling Point : -
Linear Structure Formula :[C3H3N2(C6H3(CH(CH3)2)2)2]Cl InChI Key :AVJBQMXODCVJCJ-UHFFFAOYSA-M
M.W : 425.05 Pubchem ID :2734913
Synonyms :
1,3-Bis(2,6-diisopropylphenyl)imidazolium chloride
Chemical Name :1,3-Bis(2,6-diisopropylphenyl)imidazolium chloride

Calculated chemistry of [ 250285-32-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.44
Num. rotatable bonds : 6
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 133.61
TPSA : 8.81 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.67
Log Po/w (XLOGP3) : 8.77
Log Po/w (WLOGP) : 4.25
Log Po/w (MLOGP) : 5.89
Log Po/w (SILICOS-IT) : 6.67
Consensus Log Po/w : 4.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -8.02
Solubility : 0.00000402 mg/ml ; 0.0000000095 mol/l
Class : Poorly soluble
Log S (Ali) : -8.84
Solubility : 0.000000619 mg/ml ; 0.0000000015 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.84
Solubility : 0.00000609 mg/ml ; 0.0000000143 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.36

Safety of [ 250285-32-6 ]

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 [ 250285-32-6 ]

* 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 [ 250285-32-6 ]

[ 250285-32-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 250220-36-1 ]
  • [ 250285-32-6 ]
  • RuCl2(C9H5Ph)(tricyclohexylphosphine)(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene) [ No CAS ]
  • 2
  • [ 250220-36-1 ]
  • [ 250285-32-6 ]
  • [(IPr)(py)RuCl2(3-phenylindenylid-1-ene)] [ No CAS ]
  • 3
  • [ 1006-68-4 ]
  • palladium dichloride [ No CAS ]
  • [ 250285-32-6 ]
  • C36H43Cl2N3OPd [ No CAS ]
YieldReaction ConditionsOperation in experiment
74% With potassium carbonate; In tetrahydrofuran; for 12h;Inert atmosphere; Reflux; General procedure: Under N2 atmosphere, a mixture of imidazolium salts 1 (0.18 or 0.225 mmol), PdCl 2 (0.15 mmol), K 2 CO 3 (0.18 mmol) and 5- phenyloxazole (0.15 mmol) was stirred in anhydrous THF (2.0 mL) under reflux for 12 h. Then the solvent was removed under re- duced pressure, and the residue was purified by flash column chro- matography on silica gel to give complexes 2 as yellow solids. Compound 2a : yellow solid. m.p. 183.3-185.5 C. 1 H NMR (500 MHz, CDCl 3 , TMS) 8.35 (s, 1H), 7.62 (s, 1H), 7.51-7.47 (m, 4H), 7.36-7.29 (m, 7H), 7.13 (s, 2H), 3.16 (hept, J = 6.5 Hz, 4H), 1.47 (d, J = 6.5 Hz, 12H), 1.12 (d, J = 6.5 Hz, 12H). 13 C NMR (125 MHz, CDCl 3 ) 153.8, 152.7, 151.2, 146.7, 135.0, 130.3, 129.1, 128.8, 126.7, 125.1, 124.5, 124.0, 120.2, 28.7, 26.3, 23.2. IR (neat) 2964, 2862, 1739, 1593, 1465, 1411, 1382, 1349, 1328, 1235, 1206, 1162, 1108, 1045, 972, 944, 929, 843, 805, 765, 760 cm -1 . MS (ESI): 674 [M-Cl] + . HRMS (ESI) calcd for C 36 H 43 ClN 3 OPd [M-Cl] + : 674.2134; found: 674.2103. Anal. calcd for C 36 H 43 Cl 2 N 3 OPd . 1/3toluene: C, 62.07%; H, 6.21%; N, 5.66%; found: C, 62.16%; H, 6.48%; N, 5.52%.
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