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[ CAS No. 23328-88-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 23328-88-3
Chemical Structure| 23328-88-3
Chemical Structure| 23328-88-3
Structure of 23328-88-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 23328-88-3 ]

CAS No. :23328-88-3 MDL No. :MFCD06659904
Formula : C4H5BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :AYQISCMXBQVMSY-UHFFFAOYSA-N
M.W :161.00 Pubchem ID :7204878
Synonyms :

Calculated chemistry of [ 23328-88-3 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.25
TPSA : 28.68 Ų

Pharmacokinetics

GI absorption : High
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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.17
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : 0.4
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 1.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 0.797 mg/ml ; 0.00495 mol/l
Class : Soluble
Log S (Ali) : -1.7
Solubility : 3.21 mg/ml ; 0.02 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.46
Solubility : 0.554 mg/ml ; 0.00344 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 23328-88-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 23328-88-3 ]

* 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.

  • Upstream synthesis route of [ 23328-88-3 ]
  • Downstream synthetic route of [ 23328-88-3 ]

[ 23328-88-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 219814-29-6 ]
  • [ 23328-88-3 ]
YieldReaction ConditionsOperation in experiment
78.1% With cyclohexanone; sodium iodide In toluene at 20 - 105℃; Inert atmosphere [Example 6]; While a mixture of 23.9 g (100.0 mmol) of 2,4-dibromo-5-methylimidazole, 29.4 g (300.0 mmol) of cyclohexanone, and 23.9 g (259.4 mmol) of toluene was stirred at ordinary temperature, 22.5 g (150.0 mmol) of sodium iodide was added thereto to prepare a reaction liquid. After the reaction liquid was stirred at 105°C for 12 hours under a nitrogen stream, the liquid was stirred under ice cooling for 1 hour. When 2-bromo-4-methylimidazole in the reaction liquid was analyzed by means of HPLC, it was confirmed that the product was formed in an amount of 13.7 g (82.3 mmol, conversion: 85.3percent). After the reaction liquid was concentrated under reduced pressure, the product was purified by silica gel chromatography (ethyl acetate/hexane system) and, after volatile matter was further vaporized to solidify the product, crystals of 2-bromo-4-methylimidazole were obtained in an amount of 12.6 g (yield: 78.1percent) as a residue. Incidentally, the NMR spectrum of the crystals was measured and was compared with the NMR spectrum of its specimen, whereby it was confirmed that the product is 2-bromo-4-methylimidazole.
Reference: [1] Patent: EP2141151, 2010, A1, . Location in patent: Page/Page column 7
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