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[ CAS No. 19311-91-2 ] {[proInfo.proName]}

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Chemical Structure| 19311-91-2
Chemical Structure| 19311-91-2
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Product Details of [ 19311-91-2 ]

CAS No. :19311-91-2 MDL No. :MFCD00010816
Formula : C11H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZVYXEXAXXWINEH-UHFFFAOYSA-N
M.W : 193.24 Pubchem ID :88006
Synonyms :

Calculated chemistry of [ 19311-91-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.98
TPSA : 40.54 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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : 1.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.39 mg/ml ; 0.00719 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 1.41 mg/ml ; 0.00732 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.39 mg/ml ; 0.00202 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 19311-91-2 ]

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 [ 19311-91-2 ]

* 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 [ 19311-91-2 ]
  • Downstream synthetic route of [ 19311-91-2 ]

[ 19311-91-2 ] Synthesis Path-Upstream   1~22

  • 1
  • [ 1696-17-9 ]
  • [ 19311-91-2 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 16, p. 4210 - 4213
[2] Journal of the American Chemical Society, 2016, vol. 138, # 29, p. 9166 - 9171
[3] Journal of Organic Chemistry, 1982, vol. 47, # 1, p. 34 - 46
[4] Journal of Organic Chemistry, 1987, vol. 52, # 4, p. 674 - 676
[5] Tetrahedron, 1992, vol. 48, # 23, p. 4863 - 4878
  • 2
  • [ 109-89-7 ]
  • [ 1441-87-8 ]
  • [ 19311-91-2 ]
Reference: [1] Annales de Chimie (Cachan, France), 1938, vol. <11> 10, p. 559,597
[2] Journal of Organic Chemistry USSR (English Translation), 1982, vol. 18, # 6, p. 1115 - 1119[3] Zhurnal Organicheskoi Khimii, 1982, vol. 18, # 6, p. 1287 - 1291
[4] Patent: WO2005/61484, 2005, A1, . Location in patent: Page/Page column 45-46
[5] Journal of Surfactants and Detergents, 2013, vol. 16, # 4, p. 581 - 585
  • 3
  • [ 444-30-4 ]
  • [ 109-89-7 ]
  • [ 19311-91-2 ]
Reference: [1] Organic Letters, 2010, vol. 12, # 9, p. 2024 - 2027
  • 4
  • [ 51674-10-3 ]
  • [ 19311-91-2 ]
Reference: [1] Tetrahedron, 1996, vol. 52, # 43, p. 13623 - 13640
[2] Tetrahedron Letters, 1983, vol. 24, # 42, p. 4515 - 4518
[3] Helvetica Chimica Acta, 1989, vol. 72, # 8, p. 1649 - 1657
  • 5
  • [ 65009-00-9 ]
  • [ 19311-91-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 34, p. 9026 - 9029[2] Angew. Chem., 2014, vol. 126, # 34, p. 9172 - 9175,4
[3] Journal of Organic Chemistry, 1983, vol. 48, # 11, p. 1935 - 1937
[4] European Journal of Organic Chemistry, 2018, vol. 2018, # 4, p. 440 - 446
[5] Synlett, 2009, # 17, p. 2777 - 2782
[6] Journal of Organic Chemistry USSR (English Translation), 1982, vol. 18, # 6, p. 1115 - 1119[7] Zhurnal Organicheskoi Khimii, 1982, vol. 18, # 6, p. 1287 - 1291
  • 6
  • [ 1696-17-9 ]
  • [ 65009-00-9 ]
  • [ 35580-98-4 ]
  • [ 19311-91-2 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 13, p. 3484 - 3486
  • 7
  • [ 68-12-2 ]
  • [ 69-72-7 ]
  • [ 19311-91-2 ]
Reference: [1] Advanced Synthesis and Catalysis, 2015, vol. 357, # 2-3, p. 515 - 522
  • 8
  • [ 108-95-2 ]
  • [ 19311-91-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 34, p. 9026 - 9029[2] Angew. Chem., 2014, vol. 126, # 34, p. 9172 - 9175,4
[3] European Journal of Organic Chemistry, 2018, vol. 2018, # 4, p. 440 - 446
  • 9
  • [ 88-10-8 ]
  • [ 19311-91-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 34, p. 9026 - 9029[2] Angew. Chem., 2014, vol. 126, # 34, p. 9172 - 9175,4
[3] European Journal of Organic Chemistry, 2018, vol. 2018, # 4, p. 440 - 446
  • 10
  • [ 1461-22-9 ]
  • [ 182490-46-6 ]
  • [ 19311-91-2 ]
Reference: [1] Science, 2016, vol. 352, # 6286, p. 691 - 694
  • 11
  • [ 21615-34-9 ]
  • [ 19311-91-2 ]
Reference: [1] Tetrahedron, 1996, vol. 52, # 43, p. 13623 - 13640
  • 12
  • [ 54-21-7 ]
  • [ 88-10-8 ]
  • [ 19311-91-2 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1982, vol. 18, # 6, p. 1115 - 1119[2] Zhurnal Organicheskoi Khimii, 1982, vol. 18, # 6, p. 1287 - 1291
  • 13
  • [ 54-21-7 ]
  • [ 19311-91-2 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1982, vol. 18, # 6, p. 1115 - 1119[2] Zhurnal Organicheskoi Khimii, 1982, vol. 18, # 6, p. 1287 - 1291
  • 14
  • [ 118-55-8 ]
  • [ 109-89-7 ]
  • [ 19311-91-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1989, p. 199 - 208
[2] Journal of the American Chemical Society, 1947, vol. 69, p. 2913
  • 15
  • [ 5538-51-2 ]
  • [ 19311-91-2 ]
Reference: [1] Annali di Chimica (Rome, Italy), 1955, vol. 45, p. 205,213
  • 16
  • [ 69-72-7 ]
  • [ 19311-91-2 ]
Reference: [1] Journal of Surfactants and Detergents, 2013, vol. 16, # 4, p. 581 - 585
  • 17
  • [ 4349-62-6 ]
  • [ 109-89-7 ]
  • [ 19311-91-2 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1959, vol. 78, p. 199,200, 203
  • 18
  • [ 65009-00-9 ]
  • [ 35580-98-4 ]
  • [ 19311-91-2 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1996, vol. 133, # 1, p. 15 - 24
  • 19
  • [ 91731-53-2 ]
  • [ 19311-91-2 ]
Reference: [1] Annali di Chimica (Rome, Italy), 1955, vol. 45, p. 205,213
[2] Journal of pharmaceutical sciences, 1990, vol. 79, # 7, p. 651 - 651
  • 20
  • [ 88-10-8 ]
  • [ 108-95-2 ]
  • [ 65009-00-9 ]
  • [ 79119-31-6 ]
  • [ 19311-91-2 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1982, vol. 18, # 6, p. 1115 - 1119[2] Zhurnal Organicheskoi Khimii, 1982, vol. 18, # 6, p. 1287 - 1291
  • 21
  • [ 65009-00-9 ]
  • [ 79119-31-6 ]
  • [ 19311-91-2 ]
  • [ 82819-71-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1982, vol. 18, # 6, p. 1115 - 1119[2] Zhurnal Organicheskoi Khimii, 1982, vol. 18, # 6, p. 1287 - 1291
  • 22
  • [ 88-10-8 ]
  • [ 108-95-2 ]
  • [ 65009-00-9 ]
  • [ 19311-91-2 ]
  • [ 82819-71-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1982, vol. 18, # 6, p. 1115 - 1119[2] Zhurnal Organicheskoi Khimii, 1982, vol. 18, # 6, p. 1287 - 1291
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