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[ CAS No. 1356016-60-8 ] {[proInfo.proName]}

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Chemical Structure| 1356016-60-8
Chemical Structure| 1356016-60-8
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Product Details of [ 1356016-60-8 ]

CAS No. :1356016-60-8 MDL No. :MFCD23161396
Formula : C10H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :BVOZCEBWUBXHQW-UHFFFAOYSA-N
M.W : 174.20 Pubchem ID :58056135
Synonyms :

Calculated chemistry of [ 1356016-60-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.64
TPSA : 48.14 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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 1.48
Log Po/w (WLOGP) : 1.83
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 1.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.36
Solubility : 0.768 mg/ml ; 0.00441 mol/l
Class : Soluble
Log S (Ali) : -2.1
Solubility : 1.39 mg/ml ; 0.00798 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.46
Solubility : 0.0597 mg/ml ; 0.000343 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 1356016-60-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1356016-60-8 ]

* 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 [ 1356016-60-8 ]

[ 1356016-60-8 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 591-27-5 ]
  • [ 1356016-60-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: pyridine / dmap / 62 h / 0 - 20 °C 2: nitric acid / 3 h / -15 - -10 °C 3: potassium carbonate / methanol / 3 h / 20 °C 4: potassium carbonate / N,N-dimethyl-formamide / 2 h / 20 °C 5: hydrogenchloride / water / Reflux 6: sulfuric acid; arsenic pentoxide / 2 h / 100 - 160 °C 7: ammonium chloride; iron / ethanol; water / Reflux
  • 2
  • [ 20628-19-7 ]
  • [ 1356016-60-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: hydrogenchloride / water / Reflux 2: sulfuric acid; arsenic pentoxide / 2 h / 100 - 160 °C 3: ammonium chloride; iron / ethanol; water / Reflux
  • 3
  • [ 6317-89-1 ]
  • [ 1356016-60-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: nitric acid / 3 h / -15 - -10 °C 2: potassium carbonate / methanol / 3 h / 20 °C 3: potassium carbonate / N,N-dimethyl-formamide / 2 h / 20 °C 4: hydrogenchloride / water / Reflux 5: sulfuric acid; arsenic pentoxide / 2 h / 100 - 160 °C 6: ammonium chloride; iron / ethanol; water / Reflux
  • 4
  • [ 16292-88-9 ]
  • [ 1356016-60-8 ]
  • 5
  • [ 89102-03-4 ]
  • [ 1356016-60-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: potassium carbonate / methanol / 3 h / 20 °C 2: potassium carbonate / N,N-dimethyl-formamide / 2 h / 20 °C 3: hydrogenchloride / water / Reflux 4: sulfuric acid; arsenic pentoxide / 2 h / 100 - 160 °C 5: ammonium chloride; iron / ethanol; water / Reflux
  • 6
  • [ 712-34-5 ]
  • [ 1356016-60-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: potassium carbonate / N,N-dimethyl-formamide / 2 h / 20 °C 2: hydrogenchloride / water / Reflux 3: sulfuric acid; arsenic pentoxide / 2 h / 100 - 160 °C 4: ammonium chloride; iron / ethanol; water / Reflux
  • 7
  • [ 1356016-59-5 ]
  • [ 1356016-60-8 ]
YieldReaction ConditionsOperation in experiment
With iron; ammonium chloride In ethanol; water Reflux; 29.G A mixture of 7-methoxy-6-nitro-quinoline (5 g, 24.0 mmol), iron powder (9.8 g, 172 mmol) and ammonium chloride (9.1 g, 172 mmol) in a mixture of ethanol and water (3/1, 160 mL) was heated at reflux overnight. The resulting mixture was filtered through a CELITE pad, the filtrate was evaporated under reduced pressure and the residue was partitioned between water and ethyl acetate. The organic layer was separated, dried over anhydrous sodium sulfate, filtered and evaporated under reduced pressure. The residue was purified by flash chromatography (EtOAc) to afford 3.551 g of 7-methoxy-quinolin-6-ylamine as a grey solid.
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