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[ CAS No. 77717-71-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 77717-71-6
Chemical Structure| 77717-71-6
Chemical Structure| 77717-71-6
Structure of 77717-71-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 77717-71-6 ]

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Product Details of [ 77717-71-6 ]

CAS No. :77717-71-6 MDL No. :MFCD11869102
Formula : C10H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :TUVJXIJXRIXXMI-UHFFFAOYSA-N
M.W : 173.17 Pubchem ID :13560093
Synonyms :

Calculated chemistry of [ 77717-71-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.15
TPSA : 50.19 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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 1.85
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 0.53
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.58
Solubility : 0.453 mg/ml ; 0.00262 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.517 mg/ml ; 0.00299 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.07
Solubility : 0.147 mg/ml ; 0.000851 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.1

Safety of [ 77717-71-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 77717-71-6 ]

* 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 [ 77717-71-6 ]

[ 77717-71-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 580-16-5 ]
  • [ 100-97-0 ]
  • [ 77717-71-6 ]
YieldReaction ConditionsOperation in experiment
28.1% Stage #1: 6-hydroxyquinoline; hexamethylenetetramine With trifluoroacetic acid at 70 - 100℃; for 74h; Inert atmosphere; Stage #2: With hydrogenchloride In water at 100℃; for 1h; Inert atmosphere; 3.8. General Procedures for the Synthesis of Selected Quinolinecarbaldehydes Based on the Duff Protocol General procedure: These were based on a procedure described in the literature [28]. To a solution of 1b, 1d, 1e, 1f,1h or 1j (5.0 mmol) in a minimum amount of TFA (7-8 mL) hexamethylenetetramine (1.4 g, 10.0mmol) was gently added under an argon atmosphere. The solution was stirred at 70 °C for 70 h andthen at 100 °C for another 4 h. Subsequently, the obtained suspension was acidified by an aqueoussolution of hydrochloric acid (10%, ~10 mL) and the reaction mixture was kept at 100 °C for 1 h. Thewhole suspension was cooled down to r.t. Next, the obtained reaction mixture was alkalified byaqueous solution of NaOH (10%), and the resulting precipitate was collected in a Buchner funnel,followed by washing with water (3 × 50 mL) and dried to afford a solid. Next, the crude product waspurified by chromatography to yield 2c precipitates as follows, or the crude product was extractedwith CH2Cl2 at Soxhlet apparatus to yield 2h solid as follows:
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