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[ CAS No. 580-16-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 580-16-5
Chemical Structure| 580-16-5
Structure of 580-16-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 580-16-5 ]

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Product Details of [ 580-16-5 ]

CAS No. :580-16-5 MDL No. :MFCD00047611
Formula : C9H7NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :OVYWMEWYEJLIER-UHFFFAOYSA-N
M.W : 145.16 Pubchem ID :11374
Synonyms :

Calculated chemistry of [ 580-16-5 ]      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 ?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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 1.8
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 1.19
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 1.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.412 mg/ml ; 0.00284 mol/l
Class : Soluble
Log S (Ali) : -2.11
Solubility : 1.11 mg/ml ; 0.00768 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 [ 580-16-5 ]

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

Application In Synthesis of [ 580-16-5 ]

* 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 [ 580-16-5 ]

[ 580-16-5 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 580-16-5 ]
  • [ 3373-00-0 ]
YieldReaction ConditionsOperation in experiment
With hydrogen;palladium(IV) oxide; In methanol; The starting material was prepared as follows: 6-Hydroxyquinoline (1 g, 6.9 mmol) was dissolved in methanol and hydrogenated at 3 atmospheres pressure with platinum(IV) oxide (276 mg) over 24 hours. The catalyst was removed by filtration over a pad of celite and the solvent was evaporated. The solid was washed with ether to give 6-hydroxy-(1,2,3,4)-tetrahydroquinoline (698 mg, 68 %). 1H NMR Spectrum (DMSOd6) 1.75 (m, 2H); 2.60 (m, 2H); 3.05 (m, 2H); 4.90 (br s, 1H); 6.30 (m, 3H); 8.25 (br s, 1H)
  • 2
  • [ 580-16-5 ]
  • [ 7664-93-9 ]
  • [ 7732-18-5 ]
  • [ 3373-00-0 ]
  • 3
  • [ 580-16-5 ]
  • [ 7732-18-5 ]
  • KOH-solution [ No CAS ]
  • [ 3373-00-0 ]
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