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[ CAS No. 142-78-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 142-78-9
Chemical Structure| 142-78-9
Chemical Structure| 142-78-9
Structure of 142-78-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 142-78-9 ]

CAS No. :142-78-9 MDL No. :MFCD00020561
Formula : C14H29NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QZXSMBBFBXPQHI-UHFFFAOYSA-N
M.W : 243.39 Pubchem ID :8899
Synonyms :

Calculated chemistry of [ 142-78-9 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.93
Num. rotatable bonds : 13
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 73.58
TPSA : 49.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.49
Log Po/w (XLOGP3) : 4.02
Log Po/w (WLOGP) : 3.02
Log Po/w (MLOGP) : 2.4
Log Po/w (SILICOS-IT) : 3.65
Consensus Log Po/w : 3.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.231 mg/ml ; 0.000947 mol/l
Class : Soluble
Log S (Ali) : -4.76
Solubility : 0.00424 mg/ml ; 0.0000174 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.00675 mg/ml ; 0.0000277 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.0

Safety of [ 142-78-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 142-78-9 ]

* 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 [ 142-78-9 ]
  • Downstream synthetic route of [ 142-78-9 ]

[ 142-78-9 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 143-07-7 ]
  • [ 141-43-5 ]
  • [ 142-78-9 ]
Reference: [1] Beilstein Journal of Organic Chemistry, 2009, vol. 5,
[2] Patent: US2236530, 1939, ,
[3] Justus Liebigs Annalen der Chemie, 1966, vol. 698, p. 158 - 166
[4] J. Appl. Chem. USSR (Engl. Transl.), 1983, vol. 56, # 9, p. 1964 - 1968[5] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1983, vol. 56, # 9, p. 2109 - 2114
[6] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 11, p. 3231 - 3234
[7] Patent: US4305868, 1981, A,
[8] Patent: US2010/10244, 2010, A1, . Location in patent: Page/Page column 7
[9] Bioscience, Biotechnology and Biochemistry, 2011, vol. 75, # 4, p. 768 - 770
[10] ChemSusChem, 2015, vol. 8, # 16, p. 2670 - 2680
[11] Patent: CN103819370, 2016, B, . Location in patent: Paragraph 0067
[12] Green Chemistry, 2018, vol. 20, # 2, p. 375 - 381
  • 2
  • [ 106-33-2 ]
  • [ 141-43-5 ]
  • [ 142-78-9 ]
Reference: [1] Beilstein Journal of Organic Chemistry, 2009, vol. 5,
[2] Journal of Biological Chemistry, 1948, vol. 175, p. 801[3] Journal of the American Chemical Society, 1948, vol. 70, p. 2855
[4] Journal of the American Chemical Society, 1937, vol. 59, p. 111
[5] Patent: US2236530, 1939, ,
  • 3
  • [ 112-16-3 ]
  • [ 141-43-5 ]
  • [ 142-78-9 ]
Reference: [1] Russian Journal of Organic Chemistry, 2009, vol. 45, # 2, p. 173 - 177
[2] Carbohydrate Research, 1976, vol. 46, p. 133 - 137
[3] Organic and Biomolecular Chemistry, 2011, vol. 9, # 3, p. 851 - 864
[4] Medicinal Chemistry Research, 2017, vol. 26, # 11, p. 2951 - 2966
  • 4
  • [ 111-82-0 ]
  • [ 141-43-5 ]
  • [ 78616-98-5 ]
  • [ 142-78-9 ]
Reference: [1] Patent: WO2016/32911, 2016, A1, . Location in patent: Page/Page column 25
[2] Patent: WO2016/32911, 2016, A1, . Location in patent: Page/Page column 30
  • 5
  • [ 111-82-0 ]
  • [ 141-43-5 ]
  • [ 142-78-9 ]
Reference: [1] Journal of the American Chemical Society, 1937, vol. 59, p. 111
[2] Patent: US2236530, 1939, ,
[3] Journal of Biological Chemistry, 1948, vol. 175, p. 801[4] Journal of the American Chemical Society, 1948, vol. 70, p. 2855
  • 6
  • [ 143-07-7 ]
  • [ 142-78-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2011, vol. 9, # 3, p. 851 - 864
[2] Medicinal Chemistry Research, 2017, vol. 26, # 11, p. 2951 - 2966
  • 7
  • [ 111-82-0 ]
  • [ 141-43-5 ]
  • [ 142-78-9 ]
Reference: [1] Patent: US5130440, 1992, A,
  • 8
  • [ 56895-81-9 ]
  • [ 141-43-5 ]
  • [ 142-78-9 ]
Reference: [1] Archiv der Pharmazie, 2009, vol. 342, # 1, p. 34 - 40
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