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[ CAS No. 89694-44-0 ] {[proInfo.proName]}

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Chemical Structure| 89694-44-0
Chemical Structure| 89694-44-0
Structure of 89694-44-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89694-44-0 ]

CAS No. :89694-44-0 MDL No. :MFCD06659859
Formula : C7H8BBrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :BJQKEDXKQVNQPR-UHFFFAOYSA-N
M.W : 230.85 Pubchem ID :25266062
Synonyms :

Calculated chemistry of [ 89694-44-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.46
TPSA : 49.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 0.14
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : -0.06
Consensus Log Po/w : 0.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.823 mg/ml ; 0.00356 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 1.67 mg/ml ; 0.00723 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.28
Solubility : 1.22 mg/ml ; 0.0053 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 89694-44-0 ]

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 [ 89694-44-0 ]

* 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 [ 89694-44-0 ]
  • Downstream synthetic route of [ 89694-44-0 ]

[ 89694-44-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 10365-98-7 ]
  • [ 89694-44-0 ]
YieldReaction ConditionsOperation in experiment
61% With N-Bromosuccinimide; triphenylphosphine sulfide In dichloromethane at 20℃; for 48 h; Inert atmosphere Under an argon atmosphere,To a 300 mL 2-diameter eggplant-shaped flask, 3-methoxyphenylboronic acid (12)(9.12 g, 60.0 mmol),Triphenylphosphine sulfide (932 mg, 6.00 mmol),Dichloromethane (200 mL) was added,This was stirred to make a homogeneous solution.In contrast, N-bromosuccinimide (13.0 g, 72.0 mmol) was added,And the mixture was stirred at room temperature for 2 days.To the reaction mixture was added a saturated aqueous solution of sodium thiosulfate to stop the reaction, followed by extraction with dichloromethane (100 mL × 3).The combined organic layer was washed with saturated brine and dried over sodium sulfate.After filtration, concentration under reduced pressure gave a crude product.Purification by silica gel column chromatography (290 g, n-hexane / acetone = 1/1) gave 2-bromo-5-methoxyphenylboronic acid (8b) (8.45 g, 36.6 mmol, yield 61.0 percent) Was obtained.
Reference: [1] Organic Letters, 2010, vol. 12, # 11, p. 2480 - 2483
[2] Patent: JP2018/30788, 2018, A, . Location in patent: Paragraph 0057
[3] Organic Letters, 2015, vol. 17, # 4, p. 1042 - 1045
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