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[ CAS No. 173340-19-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 173340-19-7
Chemical Structure| 173340-19-7
Chemical Structure| 173340-19-7
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Product Details of [ 173340-19-7 ]

CAS No. :173340-19-7 MDL No. :MFCD03427553
Formula : C13H15NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :CFGKWSDAMXTRHE-ONGXEEELSA-N
M.W : 233.26 Pubchem ID :723630
Synonyms :

Calculated chemistry of [ 173340-19-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.92
TPSA : 57.61 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) : -7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : 1.33
Log Po/w (SILICOS-IT) : 1.47
Consensus Log Po/w : 1.26

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -1.89
Solubility : 3.0 mg/ml ; 0.0128 mol/l
Class : Very soluble
Log S (Ali) : -1.65
Solubility : 5.18 mg/ml ; 0.0222 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.32
Solubility : 1.12 mg/ml ; 0.00481 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.31

Safety of [ 173340-19-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280 UN#:N/A
Hazard Statements:H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 173340-19-7 ]

* 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 [ 173340-19-7 ]
  • Downstream synthetic route of [ 173340-19-7 ]

[ 173340-19-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 173340-19-7 ]
  • [ 199174-24-8 ]
Reference: [1] Patent: WO2007/100670, 2007, A1,
  • 2
  • [ 173340-19-7 ]
  • [ 173724-95-3 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2008, vol. 45, # 1, p. 247 - 257
[2] Patent: US2003/232853, 2003, A1, . Location in patent: Page 32-33
[3] Patent: US2003/236264, 2003, A1, . Location in patent: Page 46
[4] Patent: WO2004/13137, 2004, A1, . Location in patent: Page 79-80
[5] Patent: WO2004/39815, 2004, A2, . Location in patent: Page 48 - 49
[6] Patent: US2003/236270, 2003, A1, . Location in patent: Page 34
[7] Patent: WO2004/52889, 2004, A1, . Location in patent: Page 49-50
[8] Patent: US2003/236279, 2003, A1, . Location in patent: Page 30
[9] Patent: WO2007/100670, 2007, A1,
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