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[ CAS No. 51463-17-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 51463-17-3
Chemical Structure| 51463-17-3
Chemical Structure| 51463-17-3
Structure of 51463-17-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 51463-17-3 ]

CAS No. :51463-17-3 MDL No. :MFCD19704646
Formula : C9H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :PXZUMLJICSZAJJ-UHFFFAOYSA-N
M.W : 179.60 Pubchem ID :67520785
Synonyms :

Calculated chemistry of [ 51463-17-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.58
TPSA : 32.86 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) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 0.94
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 3.22
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.16
Solubility : 1.24 mg/ml ; 0.00688 mol/l
Class : Soluble
Log S (Ali) : -1.22
Solubility : 10.9 mg/ml ; 0.0607 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.22
Solubility : 0.0108 mg/ml ; 0.00006 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 51463-17-3 ]

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 [ 51463-17-3 ]

* 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 [ 51463-17-3 ]

[ 51463-17-3 ] Synthesis Path-Downstream   1~7

  • 2
  • [ 51463-17-3 ]
  • [ 1613317-42-2 ]
  • 3
  • [ 51463-17-3 ]
  • [ 1613317-43-3 ]
  • 4
  • [ 51463-17-3 ]
  • [ 1613317-44-4 ]
  • 5
  • [ 51463-17-3 ]
  • [ 1613317-45-5 ]
  • 6
  • [ 51463-17-3 ]
  • [ 1613317-25-1 ]
  • 7
  • [ 358-23-6 ]
  • [ 51463-17-3 ]
  • [ 1175272-75-9 ]
YieldReaction ConditionsOperation in experiment
37% With pyridine; In dichloromethane; at 0 - 20℃; for 3.0h;Inert atmosphere; To a mixture of <strong>[51463-17-3]6-chloroisoquinolin-3-ol</strong> (3.3 g, 18.4 mmol) and pyridine (7.43 ml, 91.9 mmol) in dichloromethane at 0C was added triflic anhydride (1.0 M in dichloromethane, 18.4 ml, 18.4 mmol) slowly via syringe. The reaction was allowed to warm to room temperature and stirred for 3 h then most of the solvent was removed by rotary evaporation. The residue was diluted ether and washed water (3x), 1 N HC1, and brine. The organics were dried over MgS04 and concentrated to afford 2.1 g (37%) of trifluoro-methanesulfonic acid 6-chloro-isoquinolin-3-yl ester as a green crystalline solid.
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