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Chemical Structure| 16251-45-9
Chemical Structure| 16251-45-9
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Product Details of [ 16251-45-9 ]

CAS No. :16251-45-9 MDL No. :MFCD00066226
Formula : C10H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :PPIBJOQGAJBQDF-CBAPKCEASA-N
M.W : 177.20 Pubchem ID :853161
Synonyms :

Calculated chemistry of [ 16251-45-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.11
TPSA : 38.33 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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 1.68
Log Po/w (WLOGP) : 1.15
Log Po/w (MLOGP) : 1.42
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.27
Solubility : 0.946 mg/ml ; 0.00534 mol/l
Class : Soluble
Log S (Ali) : -2.1
Solubility : 1.41 mg/ml ; 0.00795 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.83
Solubility : 0.261 mg/ml ; 0.00147 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.61

Safety of [ 16251-45-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P273-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 16251-45-9 ]

* 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 [ 16251-45-9 ]
  • Downstream synthetic route of [ 16251-45-9 ]

[ 16251-45-9 ] Synthesis Path-Upstream   1~29

  • 1
  • [ 492-41-1 ]
  • [ 503-38-8 ]
  • [ 16251-45-9 ]
Reference: [1] Synthesis, 2006, # 5, p. 885 - 889
[2] Organic Letters, 2012, vol. 14, # 14, p. 3752 - 3755
[3] Organic Letters, 2010, vol. 12, # 5, p. 1120 - 1123
[4] Tetrahedron, 2006, vol. 62, # 26, p. 6392 - 6397
  • 2
  • [ 32315-10-9 ]
  • [ 492-41-1 ]
  • [ 16251-45-9 ]
Reference: [1] Organic Letters, 2005, vol. 7, # 13, p. 2755 - 2758
[2] European Journal of Organic Chemistry, 2009, # 10, p. 1532 - 1548
  • 3
  • [ 20061-46-5 ]
  • [ 924727-12-8 ]
  • [ 16251-45-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2006, vol. 45, # 47, p. 7942 - 7948
  • 4
  • [ 113322-99-9 ]
  • [ 16251-45-9 ]
  • [ 17097-67-5 ]
Reference: [1] Patent: US2008/58551, 2008, A1, . Location in patent: Page/Page column 4
  • 5
  • [ 179944-89-9 ]
  • [ 16251-45-9 ]
  • [ 179944-90-2 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 16, p. 5326 - 5351
  • 6
  • [ 161755-20-0 ]
  • [ 75-08-1 ]
  • [ 16251-45-9 ]
  • [ 213319-90-5 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 17, p. 5895 - 5902
  • 7
  • [ 79297-23-7 ]
  • [ 16251-45-9 ]
Reference: [1] Journal of the American Chemical Society, 1981, vol. 103, # 20, p. 6157 - 6163
  • 8
  • [ 6638-79-5 ]
  • [ 187328-75-2 ]
  • [ 16251-45-9 ]
  • [ 187328-76-3 ]
Reference: [1] Tetrahedron, 2004, vol. 60, # 38, p. 8509 - 8527
  • 9
  • [ 191043-26-2 ]
  • [ 102-92-1 ]
  • [ 16251-45-9 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 27, p. 5053 - 5055
  • 10
  • [ 899426-20-1 ]
  • [ 16251-45-9 ]
Reference: [1] Chemistry - A European Journal, 2006, vol. 12, # 14, p. 3896 - 3904
  • 11
  • [ 104863-92-5 ]
  • [ 16251-45-9 ]
Reference: [1] Tetrahedron Letters, 1987, vol. 28, # 50, p. 6331 - 6334
  • 12
  • [ 79219-15-1 ]
  • [ 16251-45-9 ]
Reference: [1] Journal of the American Chemical Society, 1981, vol. 103, # 20, p. 6157 - 6163
  • 13
  • [ 492-41-1 ]
  • [ 105-58-8 ]
  • [ 16251-45-9 ]
Reference: [1] Journal of the American Chemical Society, 2002, vol. 124, # 49, p. 14655 - 14662
  • 14
  • [ 125453-11-4 ]
  • [ 141022-85-7 ]
  • [ 16251-45-9 ]
  • [ 161583-20-6 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1998, # 3, p. 521 - 528
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1995, # 1, p. 1 - 2
  • 15
  • [ 191043-26-2 ]
  • [ 16251-45-9 ]
Reference: [1] Gazzetta Chimica Italiana, 1997, vol. 127, # 5, p. 283 - 286
[2] Gazzetta Chimica Italiana, 1997, vol. 127, # 5, p. 283 - 286
[3] Chemistry - A European Journal, 2006, vol. 12, # 14, p. 3896 - 3904
  • 16
  • [ 77877-20-4 ]
  • [ 16251-45-9 ]
Reference: [1] Tetrahedron, 2004, vol. 60, # 38, p. 8509 - 8527
[2] Journal of Organic Chemistry, 1998, vol. 63, # 17, p. 5895 - 5902
  • 17
  • [ 39663-75-7 ]
  • [ 77943-39-6 ]
  • [ 16251-45-9 ]
Reference: [1] Bulletin of the Korean Chemical Society, 2012, vol. 33, # 5, p. 1664 - 1668
[2] Bulletin of the Korean Chemical Society, 2015, vol. 36, # 2, p. 723 - 726
  • 18
  • [ 492-41-1 ]
  • [ 530-62-1 ]
  • [ 16251-45-9 ]
Reference: [1] European Journal of Organic Chemistry, 2001, # 3, p. 517 - 522
[2] Heterocycles, 2002, vol. 57, # 4, p. 637 - 648
  • 19
  • [ 102-09-0 ]
  • [ 492-41-1 ]
  • [ 16251-45-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 15, p. 4039 - 4042[2] Angew. Chem., 2018, vol. 130, p. 4103 - 4106,4
  • 20
  • [ 899426-20-1 ]
  • [ 16251-45-9 ]
  • [ 873-76-7 ]
Reference: [1] Chemistry - A European Journal, 2006, vol. 12, # 14, p. 3896 - 3904
  • 21
  • [ 899426-20-1 ]
  • [ 75-08-1 ]
  • [ 16251-45-9 ]
  • [ 36056-25-4 ]
  • [ 104-88-1 ]
Reference: [1] Chemistry - A European Journal, 2006, vol. 12, # 14, p. 3896 - 3904
  • 22
  • [ 54064-02-7 ]
  • [ 16251-45-9 ]
Reference: [1] Tetrahedron Letters, 1987, vol. 28, # 50, p. 6331 - 6334
  • 23
  • [ 591-51-5 ]
  • [ 16251-45-9 ]
Reference: [1] Tetrahedron Letters, 1987, vol. 28, # 50, p. 6331 - 6334
  • 24
  • [ 899426-18-7 ]
  • [ 16251-45-9 ]
Reference: [1] Chemistry - A European Journal, 2006, vol. 12, # 14, p. 3896 - 3904
  • 25
  • [ 899426-19-8 ]
  • [ 16251-45-9 ]
Reference: [1] Chemistry - A European Journal, 2006, vol. 12, # 14, p. 3896 - 3904
  • 26
  • [ 599164-43-9 ]
  • [ 16251-45-9 ]
Reference: [1] Chemistry - A European Journal, 2006, vol. 12, # 14, p. 3896 - 3904
  • 27
  • [ 599199-35-6 ]
  • [ 16251-45-9 ]
Reference: [1] Chemistry - A European Journal, 2006, vol. 12, # 14, p. 3896 - 3904
  • 28
  • [ 599199-33-4 ]
  • [ 16251-45-9 ]
Reference: [1] Chemistry - A European Journal, 2006, vol. 12, # 14, p. 3896 - 3904
  • 29
  • [ 558-37-2 ]
  • [ 1158807-35-2 ]
  • [ 16251-45-9 ]
Reference: [1] European Journal of Organic Chemistry, 2009, # 10, p. 1532 - 1548
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