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[ CAS No. 941-98-0 ] {[proInfo.proName]}

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Chemical Structure| 941-98-0
Chemical Structure| 941-98-0
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Product Details of [ 941-98-0 ]

CAS No. :941-98-0 MDL No. :MFCD00004013
Formula : C12H10O Boiling Point : -
Linear Structure Formula :(C10H7)C(O)CH3 InChI Key :QQLIGMASAVJVON-UHFFFAOYSA-N
M.W : 170.21 Pubchem ID :13663
Synonyms :
Chemical Name :1'-Acetonaphthone

Calculated chemistry of [ 941-98-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.08
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.14
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.86
Log Po/w (WLOGP) : 3.04
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 3.33
Consensus Log Po/w : 2.81

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.107 mg/ml ; 0.00063 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.226 mg/ml ; 0.00133 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.4
Solubility : 0.00673 mg/ml ; 0.0000395 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 941-98-0 ]

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 [ 941-98-0 ]

* 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 [ 941-98-0 ]
  • Downstream synthetic route of [ 941-98-0 ]

[ 941-98-0 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 13686-51-6 ]
  • [ 941-98-0 ]
  • [ 90-12-0 ]
  • [ 3163-27-7 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2004, vol. 77, # 4, p. 801 - 806
  • 2
  • [ 941-98-0 ]
  • [ 86-86-2 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1910, vol. <2> 81, p. 387
  • 3
  • [ 941-98-0 ]
  • [ 74-88-4 ]
  • [ 6301-54-8 ]
YieldReaction ConditionsOperation in experiment
39%
Stage #1: With magnesium In diethyl ether at 0 - 20℃; for 1.5 h;
Stage #2: at 0 - 20℃; for 12 h;
Stage #3: With ammonium chloride In diethyl ether; water
General procedure: To a suspension of Mg (turnings) (0.293 g, 12.1 atom) in anhy-drous Et2O (17.5 mL) was dropwise added MeI (1.90 g,13.4 mmol) at0C. The suspension was stirred for 1.5 h at room temperature untilMg was disappeared. To the solution was dropwise added 4-methylacetophenone (1.36 g, 10.1 mmol) at 0C, and the mixturewas stirred for 12 h at room temperature. To the reaction mixturewas added H2O (25 mL) and saturated aqueous NH4Cl (25 mL). Afterbeing extracted with EtOAc (30 mL 3), the organic layer was driedwith MgSO4. After the concentration, 2-(4-tolyl)proan-2-ol (1.44 g,9.55 mmol) was obtained in 94percent yield as colorless oil.
Reference: [1] Tetrahedron, 2017, vol. 73, # 52, p. 7254 - 7259
[2] Archiv der Pharmazie, 1993, vol. 326, # 6, p. 341 - 350
  • 4
  • [ 941-98-0 ]
  • [ 925-90-6 ]
  • [ 917-54-4 ]
  • [ 6301-54-8 ]
  • [ 102238-70-0 ]
Reference: [1] Organic Letters, 2005, vol. 7, # 4, p. 573 - 576
  • 5
  • [ 941-98-0 ]
  • [ 917-64-6 ]
  • [ 6301-54-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1994, vol. 42, # 6, p. 1191 - 1197
[2] Bulletin de la Societe Chimique de France, 1901, vol. <3> 25, p. 499[3] Chem. Zentralbl., 1901, vol. 72, # II, p. 625
[4] Annales de Chimie (Cachan, France), 1901, vol. <7> 24, p. 468[5] Chem. Zentralbl., 1901, vol. 72, # II, p. 623
[6] Bulletin de la Societe Chimique de France, 1901, vol. <3>, # 25, p. 497[7] Chem. Zentralbl., 1901, vol. 72, # II, p. 623
[8] Chemische Berichte, 1931, vol. 64, p. 1036,1044
  • 6
  • [ 941-98-0 ]
  • [ 6301-54-8 ]
Reference: [1] Annales de Chimie (Cachan, France), 1901, vol. <7> 24, p. 468[2] Chem. Zentralbl., 1901, vol. 72, # II, p. 623
[3] Bulletin de la Societe Chimique de France, 1901, vol. <3> 25, p. 499[4] Chem. Zentralbl., 1901, vol. 72, # II, p. 625
  • 7
  • [ 941-98-0 ]
  • [ 57605-95-5 ]
  • [ 13577-40-7 ]
Reference: [1] Catalysis Science and Technology, 2015, vol. 5, # 5, p. 2741 - 2751
  • 8
  • [ 941-98-0 ]
  • [ 57605-95-5 ]
  • [ 13577-40-7 ]
  • [ 23357-50-8 ]
Reference: [1] Catalysis Science and Technology, 2015, vol. 5, # 5, p. 2741 - 2751
  • 9
  • [ 941-98-0 ]
  • [ 42882-31-5 ]
YieldReaction ConditionsOperation in experiment
40% With hydroxylamine hydrochloride; ammonium formate; zinc In methanol for 5 h; Reflux The corresponding ketone (10 mmol: 1.14 g of 1a, 0.98 g of 1b, 1.48 g of 1c, 1.46 g of1d, 1.46 g of 1e, 1.32 g of 1f, 1.20 g of 1g, 1.70 g of 1h, 1.70 g of 1i), hydroxylamine hydrochloride (15mmol, 1.04 g), ammonium formate (60 mmol, 3.78 g) and Zn powder (30 mmol, 1.96 g) in methanol (30mL) was stirred under reflux. After completion of the reaction the mixture was filtered through Celite.(R). andthe solvent was removed by vacuum rotary evaporation. The residue was treated with conc. HCl solution (4mL) and water (30 mL), and then extracted with diethyl ether (2x20 mL) to remove organic residues. Theaqueous phase was alkalized with ammonia solution to pH=10 and extracted with dichloromethane (4x25mL). The organic phase was washed with brine, dried over sodium sulfate and the solvent removed undervacuum.
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 12, p. 1310 - 1312
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 21, p. 6197 - 6208
[3] Patent: WO2008/58235, 2008, A2, . Location in patent: Page/Page column 23-24
[4] Synthetic Communications, 2011, vol. 41, # 3, p. 341 - 346
[5] Molecules, 2014, vol. 19, # 12, p. 21386 - 21397
[6] European Journal of Organic Chemistry, 2015, vol. 2015, # 24, p. 5393 - 5401
  • 10
  • [ 941-98-0 ]
  • [ 50-00-0 ]
  • [ 506-59-2 ]
  • [ 10320-49-7 ]
YieldReaction ConditionsOperation in experiment
70% With hydrogenchloride In ethanol for 12 h; Reflux; Inert atmosphere The 1-acetylnaphthalene (8g, 0.047mol), paraformaldehyde (2g, 0.065mol) and dimethylamine hydrochloride (5.3g, 0.065mol) were dissolved in ethanol (15 mL) and 0.6mL hydrochloride was added. The mixture was refluxed for 12h and then cooled to ambient temperature, stored in refrigerator at -20°C overnight. White solid precipitates in the mixture and was separated with filtration, washed with ethanol. Then the white solid was dissolved in water and 50percent Na2CO3(aq.) (5.8g, 0.54mol) was added. After stirring together for 10~15 min, the aqueous phase was extracted by ethyl acetate (20 mL x 3), and the organic layers were washed with water (15mL x 2) and brine (15mL x 2) and dried over Na2SO4 . Filtration and evaporation afford compound 4 as colorless oil (8g, 70percent).
Reference: [1] Chinese Chemical Letters, 2015, vol. 26, # 6, p. 790 - 792
[2] Patent: EP2371819, 2011, A1, . Location in patent: Page/Page column 7
[3] Patent: EP2573067, 2013, A1, . Location in patent: Paragraph 0065; 0066
[4] Patent: TW2016/4185, 2016, A, . Location in patent: Paragraph 0342; 0343
[5] ACS Medicinal Chemistry Letters, 2017, vol. 8, # 10, p. 1019 - 1024
  • 11
  • [ 941-98-0 ]
  • [ 50-00-0 ]
  • [ 124-40-3 ]
  • [ 10320-49-7 ]
Reference: [1] Pharmazie, 1989, vol. 44, # 12, p. 820 - 822
[2] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 18, p. 5567 - 5571
  • 12
  • [ 941-98-0 ]
  • [ 506-59-2 ]
  • [ 10320-49-7 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 4184
[2] Journal of Organic Chemistry, 1952, vol. 17, p. 313
[3] Journal of the Chemical Society, 1947, p. 1196,1200
  • 13
  • [ 941-98-0 ]
  • [ 50-00-0 ]
  • [ 506-59-2 ]
  • [ 5409-58-5 ]
Reference: [1] Patent: WO2006/85118, 2006, A2, . Location in patent: Page/Page column 38
[2] Archiv der Pharmazie, 2013, vol. 346, # 2, p. 110 - 118
  • 14
  • [ 941-98-0 ]
  • [ 30354-18-8 ]
  • [ 5409-58-5 ]
Reference: [1] MedChemComm, 2015, vol. 6, # 8, p. 1554 - 1563
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