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[ CAS No. 30483-75-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 30483-75-1
Chemical Structure| 30483-75-1
Structure of 30483-75-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 30483-75-1 ]

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Product Details of [ 30483-75-1 ]

CAS No. :30483-75-1 MDL No. :MFCD04112483
Formula : C10H12BrNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :UJTKZWNRUPTHSB-UHFFFAOYSA-N
M.W : 242.11 Pubchem ID :11622851
Synonyms :

Calculated chemistry of [ 30483-75-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.87
TPSA : 12.47 ?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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 2.05
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 2.14
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 2.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.299 mg/ml ; 0.00124 mol/l
Class : Soluble
Log S (Ali) : -1.94
Solubility : 2.78 mg/ml ; 0.0115 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.44
Solubility : 0.0877 mg/ml ; 0.000362 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 30483-75-1 ]

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

Application In Synthesis of [ 30483-75-1 ]

* 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 [ 30483-75-1 ]

[ 30483-75-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 30483-75-1 ]
  • [ 25015-63-8 ]
  • [ 568577-88-8 ]
YieldReaction ConditionsOperation in experiment
83.94% With triethylamine;bis-triphenylphosphine-palladium(II) chloride; In 1,4-dioxane; for 4h;Heating / reflux; To a solution of intermediate 24 [(20G,] 82.64 mmol) in dioxane (200ml) was added 4,4, 5, [5-TETRAMETHYL- [1,] 3, [2]-DIOXABORO) ANE (13. 2 M), 99.] 17 [MMOL),] dichloro bis [(TRIPHENYLPHOSPHINE) PALLADIUM (II)] (3g, 4.13 [MMOL)] and triethylamine (34.5 [ML,] 247.93 mmol) and the mixture was heated under reflux during 4 hours and then poured into water. After extraction with [CH2CI2,] the organic phase was dried over [NA2SO4] and concentrated under reduced pressure. The residue was purified by chromatography on silica gel (CH2CI2) to give the title compound as an orange oil which crystallised (19.98 g, 83.94%) ; [[APCI] MS] m/z 289.07 (MH+).
83.74% With triethylamine;bis-triphenylphosphine-palladium(II) chloride; In 1,4-dioxane; for 24h;Heating / reflux; To a solution of intermediate 12 (15g, [62MMOL)] in dioxane (400ml) were added 4,4, 5, 5-tetramethyl-1, 3, 2-dioxaborolane (9. [9MOI,] [68MOL),] [DICHLOROBIS (TRIPHENYLPHOSPHINE) PALLADIUM (LL)] (2. [17G,] 3. 1mmol) and triethylamine (25. 8ml, 186 [MMOL)] and the mixture was heated under reflux for 24 h and then poured into water. After extraction with [CH2CI2,] the organic phase was dried over [NA2SO4] and concentrated under reduced pressure. The residue was purified by chromatography on silica gel eluting with CH2CI2, and after trituration with pentane, the title compound was obtained as a brown solid [(15G,] 83.74%) ; m. p. [114-116C.]
83.94% With triethylamine;bis-triphenylphosphine-palladium(II) chloride; In 1,4-dioxane; for 4h;Heating / reflux; To a solution of intermediate 8 (20g, 82.64 [MMOL)] in dioxane (200 [ML)] was added 4,4, 5, [5-TETRAMETHYL- [1,] 3, [2]-DIOXABOROLANE] (13.2 ml, 99.17 [MMOL),] dichloro bis [(TRIPHENYLPHOSPHINE) PALLADIUM (11)] (3g, 4.13 [MMOL)] and triethylamine (34. 5 ml, 247.93 [MMOL)] and the mixture was heated under reflux for 4 hours. The reaction mixture was cooled, poured into water and extracted with CH2CI2. The combined organic phases were dried over [NA2SO4] and concentrated under reduced pressure. The residue was purified by chromatography on silica gel eluting with [CH2CI2TO] give the title cornpound was obtained as an orange oil which crystallised (19.98 g, 83.94%) ; [[APCI] MS] m/z 289.07 [(MH+).]
  • 2
  • [ 30483-75-1 ]
  • [ 73183-34-3 ]
  • [ 568577-88-8 ]
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