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[ CAS No. 2439-04-5 ] 5-Hydroxyisoquinoline

Cat. No.: A202040
Chemical Structure| 2439-04-5
Chemical Structure| 2439-04-5
Structure of 2439-04-5 * Storage: Keep in dark place,Sealed in dry,Room Temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
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97% 1g $12.00 in stock in stock Login
97% 5g $18.00 in stock in stock Login
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97% 25g $73.00 Inquiry Inquiry Login
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* Storage: Keep in dark place,Sealed in dry,Room Temperature

* Shipping: Normal

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Product Details of [ 2439-04-5 ]

CAS No. :2439-04-5 MDL No. :MFCD00006906
Formula : C9H7NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :-
M.W : 145.16 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 2439-04-5 ]      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 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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.52
Solubility : 0.443 mg/ml ; 0.00305 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 1.26 mg/ml ; 0.00866 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 [ 2439-04-5 ]

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

Application In Synthesis of [ 2439-04-5 ]

* 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 [ 2439-04-5 ]

[ 2439-04-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 32024-15-0 ]
  • [ 109-77-3 ]
  • [ 2439-04-5 ]
  • C21H16IN3O3 [ No CAS ]
  • 2
  • [ 2439-04-5 ]
  • [ 103030-69-9 ]
  • 3
  • [ 16427-44-4 ]
  • [ 2439-04-5 ]
  • [ 1430563-73-7 ]
YieldReaction ConditionsOperation in experiment
90% With caesium carbonate; In acetonitrile; at 70℃; Cesium carbonate (2.25 g, 6.89 mmol) was added to a solution of 5-hydroxyisoquinoline (0.500 g, 3.44 mmol) and 2- methoxyethylmethanesulfonate (1.06 g, 6.89 mmol) in ACN (15 mL) and heated at 70 C overnight. The reaction mixture was diluted with DCM (100 mL) and washed with H2O. The aqueous layer was extracted with additional DCM (25 mL). The combined organic layer was washed with brine, dried over Na2SO4, filtered, and concentrated. The crude product was purified by silica gel chromatography to give a brown oil (633 mg, 90%). MS (ESI) m/z: 204.1 (M+H)+.
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