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[ CAS No. 51344-14-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 51344-14-0
Chemical Structure| 51344-14-0
Chemical Structure| 51344-14-0
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Product Details of [ 51344-14-0 ]

CAS No. :51344-14-0 MDL No. :MFCD21098391
Formula : C11H17NO Boiling Point : -
Linear Structure Formula :- InChI Key :SJPVFJQSTPMHCS-UHFFFAOYSA-N
M.W : 179.26 Pubchem ID :5261926
Synonyms :

Calculated chemistry of [ 51344-14-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.22
TPSA : 12.47 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) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.9
Log Po/w (XLOGP3) : 2.17
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 2.12
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.72 mg/ml ; 0.00402 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 1.54 mg/ml ; 0.00861 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.44
Solubility : 0.0645 mg/ml ; 0.00036 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 51344-14-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 51344-14-0 ]

* 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.

  • Upstream synthesis route of [ 51344-14-0 ]
  • Downstream synthetic route of [ 51344-14-0 ]

[ 51344-14-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 106-44-5 ]
  • [ 4584-46-7 ]
  • [ 51344-14-0 ]
YieldReaction ConditionsOperation in experiment
91% With triethylamine; potassium hydroxide In di-isopropyl ether; N,N-dimethyl-formamide at 80℃; for 2 h; 108 g (1 mol) of p-hydroxytoluene, 61.7 g (1.1 mol) of potassium hydroxide, 200 mL of DMF and 200 mL of isopropyl ether(1.1 mol) of (2- (dimethylamino) chloroethane hydrochloride) was added to 250 ppm of DMF, and 110 g of triethylamineAnd the mixture was stirred at 80 ° C for 2 h. After the reaction was completed, the insoluble matter was removed by filtration, and the filtrate was decompressed to recover most of the solvent.2 mol·L-1 sulfuric acid to pH to 2, 500 mL of chloroform to extract twice, ice water cooling with sodium hydroxide solution (w = 20percent)The aqueous phase was neutralized to pH 10 and extracted with 500 mL of ethyl acetate, dried over anhydrous sodium sulfate, and the ethyl acetate was recovered under reduced pressure.Distillation of the title compound gave 162.8 g of a colorless oil in 91percent yield.
89% With potassium carbonate In di-isopropyl ether; N,N-dimethyl-formamide at 80℃; for 2 h; Take p-hydroxytoluene108 g (1 mol),Potassium carbonate (290 g, 2.1 mol), add DMF to 450 mL andIsopropyl ether 50 mL,150 g (1.05 mol) of (2- (dimethylamino) chloroethane hydrochloride was added to 180 ml of DMF,The reaction was stirred at 80 ° C for 2 h. The reaction was cooled to room temperature, poured into 1500 mL of water and extracted with 500 mL of chloroform. 200 mL of sodium hydroxide solution (w = 20percent) was added to the aqueous phase under ice-cooling, and then extracted with 1000 mL of ethyl acetate, dried over anhydrous sodium sulfate, and dried over anhydrous sodium sulfate Ethyl acetate was recovered and distilled under reduced pressure to give 159.3 g of a colorless oil in 89percent yield.
Reference: [1] Patent: CN106748862, 2017, A, . Location in patent: Paragraph 0037; 0053; 0054; 0055; 0056
[2] Patent: CN106748821, 2017, A, . Location in patent: Paragraph 0030; 0031; 0032; 0033
  • 2
  • [ 108-01-0 ]
  • [ 624-31-7 ]
  • [ 106-44-5 ]
  • [ 51344-14-0 ]
YieldReaction ConditionsOperation in experiment
64% With potassium hydroxide; silver(l) oxide In dimethyl sulfoxide at 100℃; for 24 h; General procedure: To a test tube containing a magnetic rod was added 4-iodotoluene, 1.0 mmol, Cu2O (14.3 mg, 0.1 mmol), KOH (169 mg, 3.0 mmol), 2-dimethylaminoethanol , 0.3 mL, 3.0 mmol) and DMSO / H2O (1.5 mL / 0.5 mL). After flushing with argon, the mixture was stirred at 100 & lt; 0 & gt; C for 24 hours in a preheated oil bath. After cooling to ambient temperature, the reaction mixture was distributed in aqueous HCl (5percent) and ethyl acetate. The organic layer was washed with water and brine, dried over anhydrous MgSO4 and concentrated in vacuo. The crude product was purified by column chromatography (EtOAc / n-Hexane) to give phenol.
Reference: [1] Patent: KR2017/91976, 2017, A, . Location in patent: Paragraph 0046; 0047
[2] Bulletin of the Korean Chemical Society, 2015, vol. 36, # 12, p. 2833 - 2840
[3] Bulletin of the Korean Chemical Society, 2015, vol. 36, # 12, p. 2833 - 2840
  • 3
  • [ 1121-70-6 ]
  • [ 107-99-3 ]
  • [ 51344-14-0 ]
Reference: [1] Tetrahedron, 1993, vol. 49, # 4, p. 947 - 964
  • 4
  • [ 18800-34-5 ]
  • [ 124-40-3 ]
  • [ 51344-14-0 ]
Reference: [1] British Journal of Pharmacology and Chemotherapy, 1956, vol. 11, p. 58,63
  • 5
  • [ 51344-14-0 ]
  • [ 122892-31-3 ]
Reference: [1] Patent: CN106748862, 2017, A,
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