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[ CAS No. 52244-70-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 52244-70-9
Chemical Structure| 52244-70-9
Chemical Structure| 52244-70-9
Structure of 52244-70-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 52244-70-9 ]

CAS No. :52244-70-9 MDL No. :MFCD00002972
Formula : C11H16O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ONIBHZIXCLTLNO-UHFFFAOYSA-N
M.W : 180.24 Pubchem ID :97660
Synonyms :

Calculated chemistry of [ 52244-70-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.48
TPSA : 29.46 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) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 2.12
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.22
Solubility : 1.09 mg/ml ; 0.00608 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 1.07 mg/ml ; 0.00596 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.57
Solubility : 0.0487 mg/ml ; 0.00027 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.19

Safety of [ 52244-70-9 ]

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 [ 52244-70-9 ]

* 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 [ 52244-70-9 ]
  • Downstream synthetic route of [ 52244-70-9 ]

[ 52244-70-9 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 4521-28-2 ]
  • [ 52244-70-9 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 614 - 622
[2] Tetrahedron, 1985, vol. 41, # 14, p. 2933 - 2938
[3] Chemistry - A European Journal, 2007, vol. 13, # 27, p. 7780 - 7784
[4] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 14, p. 4026 - 4029
[5] Bulletin of the Chemical Society of Japan, 1982, vol. 55, # 3, p. 918 - 920
[6] Journal of the American Chemical Society, 1957, vol. 79, p. 3114,3117
[7] Tetrahedron Letters, 1983, vol. 24, # 6, p. 621 - 622
[8] Bioorganic and Medicinal Chemistry Letters, 1999, vol. 9, # 11, p. 1619 - 1624
[9] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2005, vol. 44, # 2, p. 372 - 375
[10] Patent: US5541343, 1996, A,
[11] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 20, p. 5586 - 5590
[12] Journal of Medicinal Chemistry, 2015, vol. 58, # 23, p. 9258 - 9272
  • 2
  • [ 3153-44-4 ]
  • [ 52244-70-9 ]
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2005, vol. 44, # 2, p. 372 - 375
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 614 - 622
[3] Organic Letters, 2014, vol. 16, # 7, p. 2026 - 2029
  • 3
  • [ 66107-29-7 ]
  • [ 1445308-48-4 ]
  • [ 18229-94-2 ]
  • [ 52244-70-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 47, p. 14793 - 14797[2] Angew. Chem., 2016, vol. 128, # 47, p. 15013 - 15017,5
  • 4
  • [ 201230-82-2 ]
  • [ 104-46-1 ]
  • [ 52244-70-9 ]
  • [ 104-45-0 ]
  • [ 55297-05-7 ]
Reference: [1] ChemSusChem, 2018, vol. 11, # 14, p. 2310 - 2314
  • 5
  • [ 100-66-3 ]
  • [ 52244-70-9 ]
Reference: [1] Tetrahedron, 1985, vol. 41, # 14, p. 2933 - 2938
[2] Organic Letters, 2014, vol. 16, # 7, p. 2026 - 2029
  • 6
  • [ 52999-15-2 ]
  • [ 52244-70-9 ]
Reference: [1] Tetrahedron Letters, 1994, vol. 35, # 47, p. 8755 - 8758
[2] ChemMedChem, 2016, p. 2024 - 2036
  • 7
  • [ 20574-98-5 ]
  • [ 52244-70-9 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 43, p. 10276 - 10279
  • 8
  • [ 104-92-7 ]
  • [ 52244-70-9 ]
Reference: [1] Tetrahedron Letters, 1994, vol. 35, # 47, p. 8755 - 8758
  • 9
  • [ 20637-08-5 ]
  • [ 52244-70-9 ]
Reference: [1] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2005, vol. 44, # 2, p. 372 - 375
  • 10
  • [ 702-23-8 ]
  • [ 52244-70-9 ]
Reference: [1] Chemistry Letters, 2013, vol. 42, # 9, p. 1051 - 1052
  • 11
  • [ 5703-26-4 ]
  • [ 52244-70-9 ]
Reference: [1] Chemistry Letters, 2013, vol. 42, # 9, p. 1051 - 1052
  • 12
  • [ 1105703-75-0 ]
  • [ 52244-70-9 ]
Reference: [1] Chemistry Letters, 2013, vol. 42, # 9, p. 1051 - 1052
  • 13
  • [ 4586-89-4 ]
  • [ 52244-70-9 ]
Reference: [1] Chemistry Letters, 2013, vol. 42, # 9, p. 1051 - 1052
  • 14
  • [ 696-62-8 ]
  • [ 52244-70-9 ]
Reference: [1] ChemMedChem, 2016, p. 2024 - 2036
  • 15
  • [ 824-94-2 ]
  • [ 52244-70-9 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 43, p. 10276 - 10279
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