Home Cart 0 Sign in  
X

[ CAS No. 1159768-57-6 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1159768-57-6
Chemical Structure| 1159768-57-6
Chemical Structure| 1159768-57-6
Structure of 1159768-57-6 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1159768-57-6 ]

Related Doc. of [ 1159768-57-6 ]

Alternatived Products of [ 1159768-57-6 ]

Product Details of [ 1159768-57-6 ]

CAS No. :1159768-57-6 MDL No. :MFCD20688166
Formula : C12H17NO Boiling Point : -
Linear Structure Formula :- InChI Key :BYTLWWRUMSXZNL-UHFFFAOYSA-N
M.W : 191.27 Pubchem ID :68789988
Synonyms :

Calculated chemistry of [ 1159768-57-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.33
TPSA : 21.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 3.14
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 2.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.26
Solubility : 0.106 mg/ml ; 0.000556 mol/l
Class : Soluble
Log S (Ali) : -3.26
Solubility : 0.106 mg/ml ; 0.000555 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.17
Solubility : 0.0129 mg/ml ; 0.0000673 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 1159768-57-6 ]

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

Application In Synthesis of [ 1159768-57-6 ]

* 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 [ 1159768-57-6 ]

[ 1159768-57-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1159768-57-6 ]
  • [ 407-25-0 ]
  • [ 1254928-40-9 ]
YieldReaction ConditionsOperation in experiment
80% With triethylamine In dichloromethane 8.4 To a solution of 6-methoxy-4,4-dimethyl-l ,2,3,4-tetrahydro~quinoline (32, 4.49 g, 23.5 mmol) in 25 mL of dichloromethane, triethylamine (65.0 mL, 47.0 mmol) and trifluoroacetic anhydride (6.6 mL, 47.0 mmol) were added The reaction mixture was stirred overnight, then partitioned between dichloromethane and water. The organic layer was washed with brine and dried over magnesium sulfate, filtered and the filtrate concentrated under vacuum. The resulting material was purified by silica gel chromatography eluting with 10% ethyl acetate in hexanes to provide the desired compound (33, 5.4g, 80%).
  • 2
  • [ 1116232-48-4 ]
  • [ 1159768-57-6 ]
YieldReaction ConditionsOperation in experiment
64% Stage #1: 6-methoxy-4,4-dimethyl-3,4-dihydro-1H-quinolin-2-one With dimethylsulfide borane complex In toluene at 0 - 100℃; Stage #2: With sodium carbonate In toluene at 20℃; for 0.5h; 8.3 To a solution of 6-methυxy-4,4-dimethyl-3,4-dihydro-l H-quinolin-2-one (31, 2.0 g, 9.7 mmol) in 150 mL of toluene, borane-dimethyl sulfide complex (1.7 mL, 19.0 mmol) was slowly added at 0 0C. The reaction mixture was stirred at 0 0C for 15 minutes and then stirred at 100 0C for 2 hours. The reaction mixture was cooled to room temperature and poured into 150 mL of 10% sodium carbonate solution. The mixture was stirred at room temperature for 30 minutes. The organic layer was collected and the aqueous layer was extracted with 2 x 60 mL of ethyl acetate. The organic layers were combined and dried over magnesium sulfate, filtered and the filtrate concentrated under vacuum. The crude material was purified by silica gel chromatography to provide the desired compound as a light brown liquid (32, 1.2g, 64%).
Recommend Products
Same Skeleton Products
Historical Records