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[ CAS No. 580-20-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 580-20-1
Chemical Structure| 580-20-1
Structure of 580-20-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 580-20-1 ]

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Product Details of [ 580-20-1 ]

CAS No. :580-20-1 MDL No. :MFCD00016730
Formula : C9H7NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :XCRPPAPDRUBKRJ-UHFFFAOYSA-N
M.W : 145.16 Pubchem ID :135426866
Synonyms :

Calculated chemistry of [ 580-20-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.77
TPSA : 33.12 ?2

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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 1.19
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 1.71

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.317 mg/ml ; 0.00219 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.725 mg/ml ; 0.005 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.1
Solubility : 0.115 mg/ml ; 0.000791 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 580-20-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 580-20-1 ]

* 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.

  • Downstream synthetic route of [ 580-20-1 ]

[ 580-20-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 580-20-1 ]
  • [ 58196-33-1 ]
YieldReaction ConditionsOperation in experiment
70% With sodium cyanoborohydride; In ethanol; at 20℃; for 4h; To a solution of 7-hydroxyquinoline (2 g, 13.8 mmol) in 30 mL EtOH is added NaCNBH3 (3.5 g, 55 mmol) in portions. After stirring at room temperature for 4 hr, the mixture is concentrated, extracted with EtOAc, and washed with brine. The organic layer is dried over Na2SO4 and evaporated. The crude product is purified on silica gel using hexane/EtOAc. Yield: 1.44 g (70%).
  • 2
  • [ 4964-76-5 ]
  • [ 580-20-1 ]
  • 3
  • [ 4964-76-5 ]
  • [ 580-20-1 ]
  • [ 128278-08-0 ]
  • 4
  • [ 580-20-1 ]
  • [ 74-88-4 ]
  • [ 4964-76-5 ]
YieldReaction ConditionsOperation in experiment
63% To a solution of sodium hydride (5.5 g, 137.50 mmol, 60percent) in N,N-dimethylformamide (150 ml) was added quinolin-7-ol (8 g, 55.1 1 mmol). The reaction was stirred for 1 h at 0°C in a water/ice bath. Then CH3I (7.84 g, 55.23 mmol) was added and the solution was stirred for an additional 1 h at room temperature. The reaction was then quenched by the addition of water/ice (700 ml) and extracted with ethyl acetate (3 x 200 ml). The organic layers were combined, dried over anhydrous sodium sulfate, and concentrated in vacuo to give a residue, which was purified by a silica gel column with 6 percent ethyl acetate in petroleum ether to afford 7-methoxyquinoline as a red oil (5.5 g, 63percent).LC/MS (ES, m/z): [M+H]+ 160.0'H-NMR (300 MHz, CDC13): delta 8.84 - 8.86 (m, 1H), 8.07 - 8.11 (m, 1H), 7.70 - 7.73 (t, / = 5.1 Hz, 1H), 7.44 (d, / = 2.4 Hz, 1H), 7.20 - 7.30 (m, 2H), 3.95 (s, 3H) Attorney Docket No. BIOE0009-401-PC
25% With caesium carbonate; In N,N-dimethyl-formamide; at 20℃; for 12h;Inert atmosphere; To a solution of quinolin-7-ol (5 g, 34.44 mmol) and Cs2CO3 (22.46 g, 68.89 mmol) in DMF (50 mL) was added iodomethane (2.1 mL, 34.44 mmol). The mixture was stirred at 20 °C for12 b under a nitrogen atmosphere. Water (100 mL) was added and the mixture was extracted with EtOAc (5OmL x 3). The combined organic layers were washed with brine (100 mE x 3), dried over anhydrous Na2SO4 and concentrated in vacuo. The cmde residue was purified by silica gel chromatography (petroleum ether EtOAc = 10: 1) to give the title compound (2.0 g, 25percent) as a yellow oil.
A suspension of NaH (16.1 g, 402 mmol) in anhydrousDMF (300 mL) was cooled to 0 °C with stirring under argon, compound 2-1 (20.0 g, 134 mmol) in anhydrous DMF (200 mL) was added and the mixture was stirred at 0 °C under argon for 1 hr. The mixture was then allowed to warm to rt and Mel (22.8 g, 161 mmol) was added. After stirring at rt for 1 hr, the reaction was quenched by adding ice water (3000 mL). The resulting mixture was extracted with EtOAc (500 mL x 3) and the combined organic extracts were washed with water and brine and dried with anhydrous MgSC^. The solvent was removed and the residue was dried in vacuo to give crude compound 2-2 (12.5 g, 65percent yield) as a brown oil. LC-MS (ESI): mlz 160 [M+H]+.
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