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[ CAS No. 104-55-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 104-55-2
Chemical Structure| 104-55-2
Chemical Structure| 104-55-2
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Product Details of [ 104-55-2 ]

CAS No. :104-55-2 MDL No. :MFCD00007000
Formula : C9H8O Boiling Point : -
Linear Structure Formula :- InChI Key :KJPRLNWUNMBNBZ-QPJJXVBHSA-N
M.W : 132.16 Pubchem ID :637511
Synonyms :
Chemical Name :3-Phenylacrylaldehyde

Calculated chemistry of [ 104-55-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.54
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 1.9
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 1.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 0.897 mg/ml ; 0.00679 mol/l
Class : Soluble
Log S (Ali) : -1.88
Solubility : 1.74 mg/ml ; 0.0131 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.4
Solubility : 0.526 mg/ml ; 0.00398 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 104-55-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H317-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 104-55-2 ]

* 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 [ 104-55-2 ]
  • Downstream synthetic route of [ 104-55-2 ]

[ 104-55-2 ] Synthesis Path-Upstream   1~21

  • 1
  • [ 104-55-2 ]
  • [ 80-73-9 ]
Reference: [1] Journal of the American Chemical Society, 2001, vol. 123, # 31, p. 7705 - 7706
  • 2
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  • [ 5443-49-2 ]
Reference: [1] Tetrahedron Letters, 1981, vol. 22, # 34, p. 3301 - 3304
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[6] Patent: US2009/118320, 2009, A1, . Location in patent: Page/Page column 17
[7] Patent: EP2044937, 2009, A1, . Location in patent: Page/Page column 16
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[9] European Journal of Organic Chemistry, 2018, vol. 2018, # 23, p. 2958 - 2962
  • 3
  • [ 104-55-2 ]
  • [ 42142-52-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2014, vol. 12, # 32, p. 6121 - 6127
  • 4
  • [ 104-55-2 ]
  • [ 104-53-0 ]
  • [ 122-97-4 ]
  • [ 104-65-4 ]
  • [ 33795-14-1 ]
  • [ 103-41-3 ]
  • [ 621-82-9 ]
  • [ 54518-01-3 ]
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  • 5
  • [ 104-55-2 ]
  • [ 104-53-0 ]
  • [ 122-97-4 ]
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  • [ 54518-01-3 ]
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  • 6
  • [ 104-55-2 ]
  • [ 67-63-0 ]
  • [ 104-53-0 ]
  • [ 104-65-4 ]
  • [ 104-54-1 ]
  • [ 33795-14-1 ]
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  • [ 621-82-9 ]
  • [ 54518-01-3 ]
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  • 7
  • [ 104-55-2 ]
  • [ 67-63-0 ]
  • [ 104-53-0 ]
  • [ 122-97-4 ]
  • [ 104-65-4 ]
  • [ 104-54-1 ]
  • [ 33795-14-1 ]
  • [ 103-41-3 ]
  • [ 621-82-9 ]
  • [ 54518-01-3 ]
Reference: [1] ChemCatChem, 2014, vol. 6, # 11, p. 3246 - 3253
  • 8
  • [ 141-82-2 ]
  • [ 104-55-2 ]
  • [ 1552-94-9 ]
YieldReaction ConditionsOperation in experiment
9% With piperidine In pyridineReflux General procedure: The synthesis of the title compounds (Scheme 1) follows a Knoevenangel condensation of the suitable heteroarylaldehyde (0.01 mol) with malonic acid (0.01 mol) dissolved in 1.12 mL of pyridine and piperidine (0.01 mol). The mixture was refluxed until the emission of CO2 stopped. The reaction solution was poured into 2N HCl and ice and the formed precipitate was collected by filtration and recrystallized from water or from 3:1 water/ethanol. In the case that no precipitate was formed the water phase was extracted with 3 × 100 mL CHCl3 or CH2Cl2 and the organic phase was collected, dried over Mg2SO4, and evaporated to dryness affording a residue that was recrystallized from aqueous ethanol.
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  • 9
  • [ 104-55-2 ]
  • [ 105-53-3 ]
  • [ 1552-94-9 ]
Reference: [1] Applied Catalysis A: General, 2010, vol. 381, # 1-2, p. 226 - 232
  • 10
  • [ 104-55-2 ]
  • [ 1552-94-9 ]
Reference: [1] Chemische Berichte, 1904, vol. 37, p. 2274
  • 11
  • [ 104-55-2 ]
  • [ 927-80-0 ]
  • [ 1552-94-9 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1966, vol. 85, p. 929 - 951
  • 12
  • [ 104-54-1 ]
  • [ 61826-40-2 ]
  • [ 104-55-2 ]
Reference: [1] Applied Catalysis A: General, 2011, vol. 394, # 1-2, p. 79 - 85
  • 13
  • [ 122-51-0 ]
  • [ 104-55-2 ]
  • [ 7148-78-9 ]
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[2] Synlett, 1999, # 3, p. 321 - 323
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[7] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1986, vol. 35, # 4, p. 838 - 840[8] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1986, # 4, p. 921 - 923
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[13] Patent: US2017/275260, 2017, A1, . Location in patent: Paragraph 0554
  • 14
  • [ 64-17-5 ]
  • [ 104-55-2 ]
  • [ 7148-78-9 ]
Reference: [1] Journal of the American Chemical Society, 1925, vol. 47, p. 1365[2] Journal of the American Chemical Society, 1925, vol. 47, p. 1370
[3] Journal of the Chemical Society, 1922, vol. 121, p. 83
[4] Journal of the Chemical Society, 1922, vol. 121, p. 83
[5] Tetrahedron, 1996, vol. 52, # 26, p. 8789 - 8794
[6] New Journal of Chemistry, 2017, vol. 41, # 17, p. 9123 - 9129
  • 15
  • [ 873376-62-6 ]
  • [ 104-55-2 ]
  • [ 7148-78-9 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1990, # 6, p. 493 - 494
  • 16
  • [ 64-17-5 ]
  • [ 104-55-2 ]
  • [ 104-53-0 ]
  • [ 122-97-4 ]
  • [ 104-54-1 ]
  • [ 7148-78-9 ]
Reference: [1] Dalton Transactions, 2008, # 19, p. 2542 - 2548
  • 17
  • [ 16694-46-5 ]
  • [ 104-55-2 ]
  • [ 7148-78-9 ]
Reference: [1] Chemische Berichte, 1898, vol. 31, p. 1020
  • 18
  • [ 623-81-4 ]
  • [ 104-55-2 ]
  • [ 7148-78-9 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1969, p. 4478 - 4486
  • 19
  • [ 104-55-2 ]
  • [ 7148-78-9 ]
Reference: [1] Liebigs Annalen der Chemie, 1979, p. 522 - 527
  • 20
  • [ 64-17-5 ]
  • [ 104-55-2 ]
  • [ 104-53-0 ]
  • [ 1476-07-9 ]
  • [ 7148-78-9 ]
Reference: [1] Organic Process Research and Development, 2017, vol. 21, # 9, p. 1311 - 1319
  • 21
  • [ 104-55-2 ]
  • [ 83649-47-2 ]
Reference: [1] Advanced Synthesis and Catalysis, 2018, vol. 360, # 15, p. 2914 - 2924
[2] Advanced Synthesis and Catalysis, 2018, vol. 360, # 15, p. 2914 - 2924
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