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[ CAS No. 16078-30-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 16078-30-1
Chemical Structure| 16078-30-1
Chemical Structure| 16078-30-1
Structure of 16078-30-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 16078-30-1 ]

CAS No. :16078-30-1 MDL No. :MFCD00022908
Formula : C10H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :RNTCWULFNYNFGI-UHFFFAOYSA-N
M.W : 161.20 Pubchem ID :27673
Synonyms :

Calculated chemistry of [ 16078-30-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.44
TPSA : 20.31 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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 1.21
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 1.91
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.98
Solubility : 1.71 mg/ml ; 0.0106 mol/l
Class : Very soluble
Log S (Ali) : -1.35
Solubility : 7.24 mg/ml ; 0.0449 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.61
Solubility : 0.397 mg/ml ; 0.00246 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 16078-30-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 16078-30-1 ]

* 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 [ 16078-30-1 ]
  • Downstream synthetic route of [ 16078-30-1 ]

[ 16078-30-1 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 16078-30-1 ]
  • [ 5192-03-0 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1988, p. 624 - 627[2] Khimiya Geterotsiklicheskikh Soedinenii, 1988, vol. 24, # 6, p. 766 - 769
  • 2
  • [ 16078-30-1 ]
  • [ 53330-94-2 ]
Reference: [1] Heterocycles, 1987, vol. 26, # 1, p. 61 - 64
[2] Bulletin de la Societe Chimique de France, 1982, vol. 2, # 7/8, p. 249 - 256
[3] Zhurnal Obshchei Khimii, 1959, vol. 29, p. 2875,2880; engl. Ausg. S. 2835, 2840
  • 3
  • [ 16078-30-1 ]
  • [ 22190-33-6 ]
Reference: [1] Patent: US2011/98311, 2011, A1,
[2] Patent: US2012/309758, 2012, A1,
[3] Patent: US2012/309758, 2012, A1,
[4] Patent: US2015/231142, 2015, A1,
[5] Patent: CN106432040, 2017, A,
[6] Patent: CN106966950, 2017, A,
  • 4
  • [ 16078-30-1 ]
  • [ 16078-34-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 17, p. 4533 - 4537
[2] Bulletin de la Societe Chimique de France, 1982, vol. 2, # 7/8, p. 249 - 256
[3] Zhurnal Obshchei Khimii, 1959, vol. 29, p. 2875,2880; engl. Ausg. S. 2835, 2840
  • 5
  • [ 16078-30-1 ]
  • [ 16078-34-5 ]
  • [ 16078-35-6 ]
  • [ 104019-19-4 ]
Reference: [1] Heterocycles, 1987, vol. 26, # 1, p. 61 - 64
  • 6
  • [ 16078-30-1 ]
  • [ 75-36-5 ]
  • [ 16078-34-5 ]
  • [ 147265-76-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992, # 24, p. 3401 - 3406
  • 7
  • [ 16078-30-1 ]
  • [ 67-64-1 ]
  • [ 16078-34-5 ]
  • [ 16078-35-6 ]
  • [ 104019-19-4 ]
Reference: [1] Heterocycles, 1987, vol. 26, # 1, p. 61 - 64
[2] Heterocycles, 1987, vol. 26, # 1, p. 61 - 64
  • 8
  • [ 16078-30-1 ]
  • [ 32692-19-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2000, vol. 48, # 6, p. 817 - 827
[2] Journal of Organic Chemistry, 1955, vol. 20, p. 1538,1541
[3] Chemical Communications, 2017, vol. 53, # 82, p. 11368 - 11371
[4] Patent: WO2009/109999, 2009, A1,
  • 9
  • [ 16078-30-1 ]
  • [ 4770-32-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 21, p. 4708 - 4712
[2] Patent: WO2016/168682, 2016, A2,
  • 10
  • [ 16078-30-1 ]
  • [ 80166-90-1 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2000, vol. 48, # 6, p. 817 - 827
[2] Organic and Biomolecular Chemistry, 2016, vol. 14, # 47, p. 11244 - 11249
  • 11
  • [ 16078-30-1 ]
  • [ 141452-01-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1993, vol. 30, # 4, p. 1133 - 1136
  • 12
  • [ 16078-30-1 ]
  • [ 873055-33-5 ]
Reference: [1] Patent: US2011/98311, 2011, A1,
[2] Patent: US2012/309758, 2012, A1,
[3] Patent: US2015/231142, 2015, A1,
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