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[ CAS No. 7651-82-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 7651-82-3
Chemical Structure| 7651-82-3
Structure of 7651-82-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 7651-82-3 ]

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Product Details of [ 7651-82-3 ]

CAS No. :7651-82-3 MDL No. :MFCD04114860
Formula : C9H7NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :GPVPDRHTRGTSIH-UHFFFAOYSA-N
M.W : 145.16 Pubchem ID :135483582
Synonyms :

Calculated chemistry of [ 7651-82-3 ]      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) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 1.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.362 mg/ml ; 0.00249 mol/l
Class : Soluble
Log S (Ali) : -2.21
Solubility : 0.899 mg/ml ; 0.00619 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 : 1.0

Safety of [ 7651-82-3 ]

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 [ 7651-82-3 ]

* 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.

  • Downstream synthetic route of [ 7651-82-3 ]

[ 7651-82-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 7651-82-3 ]
  • [ 23687-26-5 ]
  • 2
  • [ 52986-70-6 ]
  • [ 7651-82-3 ]
YieldReaction ConditionsOperation in experiment
82% With aqueous HBr; In water; (c) 6-Methoxyisoquinoline (16 g, 0.1M) and 48% aqueous HBr (600 ml) were refluxed together for 6 hours and the mixture was then evaporated to dryness in vacuo. The residue was dissolved in H2 O and basified with solid Na2 CO3. The resulting precipitated solid was filtered off and recrystallized from isopropanol to give 6-hydroxyisoquinoline (12 g, 82%), m.p. 218-20 C. (lit.* 220 C.).
27% With pyridine hydrochloride; at 160℃; Heat a mixture of 6-methoxy-isoquinoline (2.1 g, 13.2 mmol) and pyridine hydrochloride (30 g) in a heavy walled screw cap sealed tube at 160C overnight. Cool to room temperature, add water and concentrated ammonium hydroxide to bring the pH of the mixture to 10-11, extract with ethyl acetate (4 times), wash the combined organic extracts with water (4 times), and concentrate under reduced pressure. Purification by medium pressure liquid chromatography eluting with 0-3% of 2N NH3/MeOH in dichloromethane afford the title compound (520 mg, 27%) : No.H (DMSO-d6,400 MHz) : 7.09 (s, 1H), 7.19 (dd, 1H, J = 9, 2H2), 7.56 (d, 1H, J = 6 Hz), 7.94 (d, 1H, J = 9 HZ), 8.29 (d, 1H, J = 6 Hz), 9.05 (s, 1H), 10.36 (s, 1H)
27% b) ISOQUINOLIN-6-OL Heat a mixture of 6-methoxy-isoquinoline (2.1 g, 13.2 mmol) and pyridine hydrochloride (30 g) in a heavy walled screw cap sealed tube at 160C overnight. Cool to room temperature, add water and concentrated ammonium hydroxide to bring the pH of the mixture to 10-11, extract with ethyl acetate (4 times), wash the combined organic extracts with water (4 times), and concentrate under reduced pressure. Purification by medium pressure liquid chromatography eluting with 0-3% of 2N NH3/MeOH in dichloromethane afford the title compound (520 mg, 27%) : 8H (DMSO-d6,400 MHz): 7.09 (s, 1H), 7.19 (dd, 1H, J=9,2 Hz), 7.56 (d, 1H, J = 6 Hz), 7.94 (d, 1H, J = 9 HZ), 8.29 (d, 1H, J = 6 Hz), 9.05 (s, 1H), 10.36 (s, 1H).
With pyridine hydrochloride; ammonium hydroxide; In water; at 20 - 160℃;pH 10 - 11; Isoquinolin-6-ol Heat a mixture of 6-methoxy-isoquinoline (2.1 g, 13.2 mmol) and pyridine hydrochloride (30 g) in a heavy walled screw cap sealed tube at 160C overnight. Cool to room temperature, add water and concentrated ammonium hydroxide to bring the pH of the mixture to 10-11, extract with ethyl acetate (4 times), wash the combined organic extracts with water (4 times), and concentrate under reduced pressure. Purification by medium pressure liquid chromatography eluting with 0-3% of 2N NH3/MeOH in dichloromethane afford the title compound (520 mg, 27%): 8H (DMSO-d6,400 MHz) : 7.09 (s, 1H), 7.19 (dd, 1H, J = 9, 2 HZ), 7.56 (d, 1H, J = 6 HZ), 7.94 (d, 1H, J = 9 Hz), 8.29 (d, 1H, J = 6 Hz), 9.05 (s, 1H), 10.36 (s, 1H).

  • 3
  • [ 110-91-8 ]
  • [ 7651-82-3 ]
  • [ 63485-77-8 ]
  • 4
  • [ 7651-82-3 ]
  • 3-phenylcinnamaldehyde [ No CAS ]
  • [ 160452-18-6 ]
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