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[ CAS No. 14548-51-7 ]

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Chemical Structure| 14548-51-7
Chemical Structure| 14548-51-7
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Product Details of [ 14548-51-7 ]

CAS No. :14548-51-7 MDL No. :MFCD09878790
Formula : C9H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :JEZXCJXCRWALSO-UHFFFAOYSA-N
M.W :226.07 Pubchem ID :27281844
Synonyms :

Calculated chemistry of [ 14548-51-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.24
TPSA : 29.1 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) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 2.03
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 2.17
Log Po/w (SILICOS-IT) : 2.76
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.291 mg/ml ; 0.00129 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 1.22 mg/ml ; 0.00538 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.0212 mg/ml ; 0.000094 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 14548-51-7 ]

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 [ 14548-51-7 ]

* 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 [ 14548-51-7 ]
  • Downstream synthetic route of [ 14548-51-7 ]

[ 14548-51-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 14548-39-1 ]
  • [ 14548-51-7 ]
YieldReaction ConditionsOperation in experiment
42% With sodium azide; methanesulfonic acid In chloroform for 3 h; Reflux The compound 6-bromo-2,3-dihydro-1H-inden-1-one (2.0 g, 9.5 mmol) was dissolved in chloroform (30 mL)Methanesulfonic acid (6 mL) was then added dropwise to the reaction system,Finally, sodium azide (1.90 g, 9.5 mmol) was added portionwise to the reaction system,Reflux for three hours.After completion of the reaction, the mixture was cooled to room temperature, and then the reaction solution was poured into ice water. The mixture was separated and the aqueous phase was extracted with methylene chloride. The combined organic phases were dried over anhydrous sodium sulfate, filtered and dried. The crude product was purified by column chromatography (Petroleum ether / ethyl acetate: 2/1) to give 7-bromo-3,4-dihydroquinolin-2 (1H) -one(0.90 g) in 42percent yield.
Reference: [1] Patent: CN106349241, 2017, A, . Location in patent: Paragraph 0538; 0539; 0540; 0541; 0542
[2] Patent: WO2010/38901, 2010, A1, . Location in patent: Page/Page column 44
[3] ACS Medicinal Chemistry Letters, 2014, vol. 5, # 6, p. 662 - 667
  • 2
  • [ 1643-30-7 ]
  • [ 14548-51-7 ]
Reference: [1] Chemische Berichte, 1880, vol. 13, p. 1680
  • 3
  • [ 501-52-0 ]
  • [ 14548-51-7 ]
Reference: [1] Chemische Berichte, 1880, vol. 13, p. 1680
  • 4
  • [ 14548-51-7 ]
  • [ 114744-51-3 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2014, vol. 5, # 6, p. 662 - 667
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