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[ CAS No. 174579-31-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 174579-31-8
Chemical Structure| 174579-31-8
Chemical Structure| 174579-31-8
Structure of 174579-31-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 174579-31-8 ]

CAS No. :174579-31-8 MDL No. :MFCD06245494
Formula : C12H17NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OOPUFXZJWLZPLC-UHFFFAOYSA-N
M.W : 207.27 Pubchem ID :2760930
Synonyms :

Calculated chemistry of [ 174579-31-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.17
TPSA : 52.32 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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 2.01
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 2.25
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 2.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.782 mg/ml ; 0.00377 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.381 mg/ml ; 0.00184 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.35
Solubility : 0.0928 mg/ml ; 0.000448 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 174579-31-8 ]

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 [ 174579-31-8 ]

* 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 [ 174579-31-8 ]
  • Downstream synthetic route of [ 174579-31-8 ]

[ 174579-31-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 51656-70-3 ]
  • [ 106-40-1 ]
  • [ 174579-31-8 ]
Reference: [1] Journal of the American Chemical Society, 2003, vol. 125, # 37, p. 11176 - 11177
  • 2
  • [ 106-40-1 ]
  • [ 174579-31-8 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 17, p. 8250 - 8266
  • 3
  • [ 29704-38-9 ]
  • [ 174579-31-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1996, vol. 39, # 5, p. 1100 - 1105
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