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[ CAS No. 849062-36-8 ] {[proInfo.proName]}

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Chemical Structure| 849062-36-8
Chemical Structure| 849062-36-8
Structure of 849062-36-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 849062-36-8 ]

CAS No. :849062-36-8 MDL No. :MFCD06411355
Formula : C7H8BBrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KKEPYOBFWSGWLQ-UHFFFAOYSA-N
M.W : 214.85 Pubchem ID :16217686
Synonyms :

Calculated chemistry of [ 849062-36-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.93
TPSA : 40.46 Ų

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) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 0.44
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 0.38
Consensus Log Po/w : 0.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.69
Solubility : 0.435 mg/ml ; 0.00202 mol/l
Class : Soluble
Log S (Ali) : -2.35
Solubility : 0.956 mg/ml ; 0.00445 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.54
Solubility : 0.627 mg/ml ; 0.00292 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 849062-36-8 ]

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 [ 849062-36-8 ]

* 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 [ 849062-36-8 ]
  • Downstream synthetic route of [ 849062-36-8 ]

[ 849062-36-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 849062-36-8 ]
  • [ 29578-83-4 ]
Reference: [1] Patent: CN107501132, 2017, A,
  • 2
  • [ 849062-36-8 ]
  • [ 74204-00-5 ]
YieldReaction ConditionsOperation in experiment
86.5% With dihydrogen peroxide; potassium hydroxide In water at 20℃; for 0.333333 h; In a three-necked flask, 3-methyl 5-bromophenylboronic acid (15.0 g, 69.8 mmol) was added to potassium hydroxide (11.8 g,209.4 mmol) aqueous solution (100 mL) was slowly added 30percent hydrogen peroxide solution (57.0 mL) and reacted at room temperature for 20 min.After completion, 2 mol/L dilute hydrochloric acid was adjusted to pH=7, extracted with dichloromethane (50 mL×3), dried over anhydrous sodium sulfate, and filtered.The solvent was evaporated under reduced pressure to give 3-methyl-5-bromophenol as an oily liquid, 11.3 g, with a yield of 86.5percent
Reference: [1] Patent: CN107501132, 2017, A, . Location in patent: Paragraph 0016-0018; 0031-0033; 0046-0048; 0061-0063
  • 3
  • [ 5419-55-6 ]
  • [ 1611-92-3 ]
  • [ 849062-36-8 ]
YieldReaction ConditionsOperation in experiment
90.7% With n-butyllithium In tetrahydrofuran at -78℃; for 2.5 h; Inert atmosphere In a three-necked flask, 3,5-dibromotoluene (20.0 g, 80.0 mmol) was added to dry tetrahydrofuran (100 mL).Under N2 protection, cool down to -78°C and slowly add tert-butyllithium (5.1g, 80.0mmol), keeping the temperature at -78°C.Triisopropyl borate (22.6 g, 120.0 mmol) was added over 30 min and the reaction was incubated for 2 h. After the reaction is complete, add water to quench, 2mol/L dilutedHydrochloric acid solution was adjusted to pH=6, extracted with ethyl acetate (50 mL×3), dried over anhydrous sodium sulfate, filtered, and the filtrate was evaporated under reduced pressure to remove the solvent.This was slurried with n-hexane (30 mL) and dried to give 15.6 g of 3-methyl-5-bromophenylboronic acid as a white solid. The yield is 90.7percent.
Reference: [1] Patent: CN107501132, 2017, A, . Location in patent: Paragraph 0013-0015; 0028- 0030; 0043-0045; 0058-0060
  • 4
  • [ 121-43-7 ]
  • [ 1611-92-3 ]
  • [ 849062-36-8 ]
Reference: [1] Dalton Transactions, 2015, vol. 44, # 36, p. 15905 - 15913
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