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

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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 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) : -5.78 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   1~3

  • 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 ]
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Technical Information

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