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[ CAS No. 161660-94-2 ] {[proInfo.proName]}

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Chemical Structure| 161660-94-2
Chemical Structure| 161660-94-2
Structure of 161660-94-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 161660-94-2 ]

CAS No. :161660-94-2 MDL No. :MFCD01320858
Formula : C11H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :RNJQBGXOSAQQDG-SFYZADRCSA-N
M.W : 229.27 Pubchem ID :1512526
Synonyms :

Calculated chemistry of [ 161660-94-2 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 59.16
TPSA : 75.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.09
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : 1.76
Log Po/w (MLOGP) : 1.03
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : 1.36

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.79
Solubility : 3.68 mg/ml ; 0.016 mol/l
Class : Very soluble
Log S (Ali) : -2.56
Solubility : 0.63 mg/ml ; 0.00275 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.14
Solubility : 16.6 mg/ml ; 0.0724 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.98

Safety of [ 161660-94-2 ]

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

Application In Synthesis of [ 161660-94-2 ]

* 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 [ 161660-94-2 ]
  • Downstream synthetic route of [ 161660-94-2 ]

[ 161660-94-2 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 151907-79-8 ]
  • [ 161660-94-2 ]
Reference: [1] European Journal of Organic Chemistry, 2013, # 17, p. 3477 - 3493
[2] Patent: WO2005/75426, 2005, A1, . Location in patent: Page/Page column 30
[3] Patent: WO2006/40625, 2006, A1, . Location in patent: Page/Page column 41
  • 2
  • [ 49805-30-3 ]
  • [ 161660-94-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2005, vol. 44, # 35, p. 5710 - 5713
[2] European Journal of Organic Chemistry, 2013, # 17, p. 3477 - 3493
[3] European Journal of Organic Chemistry, 2013, # 17, p. 3477 - 3493
  • 3
  • [ 204913-00-8 ]
  • [ 161660-94-2 ]
Reference: [1] Patent: WO2005/75426, 2005, A1, . Location in patent: Page/Page column 30
[2] Patent: WO2006/40625, 2006, A1, . Location in patent: Page/Page column 41
[3] Patent: WO2007/99385, 2007, A1, . Location in patent: Page/Page column 23
[4] Patent: WO2006/11035, 2006, A1, . Location in patent: Page/Page column 29
  • 4
  • [ 24424-99-5 ]
  • [ 161660-94-2 ]
  • [ 261165-05-3 ]
Reference: [1] Angewandte Chemie - International Edition, 2005, vol. 44, # 35, p. 5710 - 5713
  • 5
  • [ 24647-29-8 ]
  • [ 161660-94-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2005, vol. 44, # 35, p. 5710 - 5713
[2] European Journal of Organic Chemistry, 2013, # 17, p. 3477 - 3493
  • 6
  • [ 24424-99-5 ]
  • [ 161660-94-2 ]
Reference: [1] Patent: WO2006/11035, 2006, A1,
  • 7
  • [ 49805-30-3 ]
  • [ 161660-94-2 ]
Reference: [1] Patent: WO2006/11035, 2006, A1,
  • 8
  • [ 151792-53-9 ]
  • [ 161660-94-2 ]
Reference: [1] Patent: WO2006/11035, 2006, A1,
  • 9
  • [ 61865-62-1 ]
  • [ 161660-94-2 ]
Reference: [1] European Journal of Organic Chemistry, 2013, # 17, p. 3477 - 3493
  • 10
  • [ 24424-99-5 ]
  • [ 161660-94-2 ]
  • [ 261165-05-3 ]
Reference: [1] Angewandte Chemie - International Edition, 2005, vol. 44, # 35, p. 5710 - 5713
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