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[ CAS No. 103028-32-6 ] {[proInfo.proName]}

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Chemical Structure| 103028-32-6
Chemical Structure| 103028-32-6
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Product Details of [ 103028-32-6 ]

CAS No. :103028-32-6 MDL No. :MFCD11878494
Formula : C10H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :JXXVYYHNERBSBL-UHFFFAOYSA-N
M.W :238.08 Pubchem ID :68605388
Synonyms :

Calculated chemistry of [ 103028-32-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.94
TPSA : 22.12 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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 2.73
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.54
Solubility : 0.0688 mg/ml ; 0.000289 mol/l
Class : Soluble
Log S (Ali) : -2.85
Solubility : 0.337 mg/ml ; 0.00142 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.69
Solubility : 0.00489 mg/ml ; 0.0000206 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 103028-32-6 ]

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 [ 103028-32-6 ]

* 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 [ 103028-32-6 ]
  • Downstream synthetic route of [ 103028-32-6 ]

[ 103028-32-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 103028-32-6 ]
  • [ 139399-64-7 ]
YieldReaction ConditionsOperation in experiment
63% at 145℃; for 24 h; Inert atmosphere 6-Bromo-8-methoxyquinoline (Intermediate 49, 59.0 g, 248 mmol) was added to 48percent HBr solution (500 ml.) under nitrogen. After stirring at 145 °C for 24 h and then cooling to RT, the reaction mixture was quenched with 2M NaOH to adjust pH to 7. The aq. phase was extracted with EtOAc (3 x 500 ml_). The combined organic phases were dried over Na2S04, filtered and concentrated to dryness. The residue was purified by crystallization from petroleum ether/MeOH to afford 6-bromoquinolin-8-ol (Intermediate 50, 35.0 g, 63percent) as a brown solid; M/Z (ES+), [M+H]+= 224.1H NMR (300 MHz, METHANOL-c/4) δ 7.23 (s, 1 H), 7.52-7.59 (m, 2H), 8.21 (d, 1 H), 8.82 (d,1 H).
Reference: [1] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 74 - 75
[2] Patent: WO2018/178226, 2018, A1, . Location in patent: Page/Page column 77
[3] Journal of the Chemical Society, 1957, p. 290,293
  • 2
  • [ 67-56-1 ]
  • [ 190843-73-3 ]
  • [ 50488-36-3 ]
  • [ 103028-32-6 ]
Reference: [1] Turkish Journal of Chemistry, 2013, vol. 37, # 6, p. 896 - 908
  • 3
  • [ 635-46-1 ]
  • [ 50488-36-3 ]
  • [ 103028-32-6 ]
Reference: [1] Turkish Journal of Chemistry, 2013, vol. 37, # 6, p. 896 - 908
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