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[ CAS No. 120315-65-3 ] {[proInfo.proName]}

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Chemical Structure| 120315-65-3
Chemical Structure| 120315-65-3
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Product Details of [ 120315-65-3 ]

CAS No. :120315-65-3 MDL No. :MFCD09753723
Formula : C8H6BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :TWBFZKKJFREYES-UHFFFAOYSA-N
M.W : 212.04 Pubchem ID :22591181
Synonyms :

Calculated chemistry of [ 120315-65-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.35
TPSA : 33.02 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) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 1.86
Log Po/w (SILICOS-IT) : 2.47
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) : -2.94
Solubility : 0.243 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (Ali) : -2.63
Solubility : 0.496 mg/ml ; 0.00234 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.47
Solubility : 0.0718 mg/ml ; 0.000339 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 120315-65-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 120315-65-3 ]

* 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 [ 120315-65-3 ]
  • Downstream synthetic route of [ 120315-65-3 ]

[ 120315-65-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 120315-65-3 ]
  • [ 43192-34-3 ]
YieldReaction ConditionsOperation in experiment
41% With diisobutylaluminium hydride In tetrahydrofuran; toluene at -78 - 20℃; for 5.5 h; To a solution of 4-bromo-3-methoxy benzonitrile (0.38 g, 1.8 mmol) obtained above in toluene (25 mL) was added DIBAL-H (1.0 M in THF) ML, 3.6 mmol) at -78°C. After stirring at the same reaction temperature for 30 minutes, the reaction temperature is raised to room temperature and stirring is continued for 5 hours. To terminate the reaction, methanol (15 ML) is added and further stirred for 30 minutes. Add 10percent sulfuric acid (10 mL) and extract with ethyl acetate. Magnesium sulfate is added to the extracted organic layer to remove water and concentrated under reduced pressure. The concentrate was concentrated under reduced pressure and purified by silica gel column chromatography (hexane: ether = 4: 1) to obtain 4-bromo-3-methoxybenzaldehyde in the form of a white powder 41percent yield)
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 1, p. 233 - 249
[2] Organic and Biomolecular Chemistry, 2015, vol. 13, # 37, p. 9564 - 9569
[3] Patent: KR2017/17173, 2017, A, . Location in patent: Paragraph 0078
  • 2
  • [ 19056-40-7 ]
  • [ 120315-65-3 ]
YieldReaction ConditionsOperation in experiment
73%
Stage #1: With hydrogenchloride; sodium nitrite In water at 0℃; for 0.5 h;
Stage #2: With potassium cyanide; potassium carbonate In water at 70℃;
To a solution of 4-bromo-3-methoxyaniline (1k) (2.00 g, 9.9 mmol) in water (50 mL) was added hydrochloric acid (4 mL) and sodium nitrite , NaNO2) (0.75 g, 10.9 mmol) is slowly added at 0°C. The mixture was stirred at 0 °C for 30 minutes and then potassium carbonate (1.67 g, 11.9 mmol), copper cyanide (CuCN) (1.06 g, 11.9 mmol) and potassium cyanide (KCN) Mmol) dissolved in water (50 mL). The mixture is stirred at 70°C , cooled, and extracted with toluene. Magnesium sulfate is added to the extracted organic layer to remove water and concentrated under reduced pressure. The concentrate was concentrated under reduced pressure, and the residue was purified by silica gel column chromatography (hexane: ether = 6: 1) , 4-bromo-3-methoxybenzonitrile can be obtained in the form of yellow powder.
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 37, p. 9564 - 9569
[2] Patent: KR2017/17173, 2017, A, . Location in patent: Paragraph 0076; 0077
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