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[ CAS No. 132073-82-6 ] {[proInfo.proName]}

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Chemical Structure| 132073-82-6
Chemical Structure| 132073-82-6
Structure of 132073-82-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 132073-82-6 ]

CAS No. :132073-82-6 MDL No. :MFCD10698663
Formula : C12H17NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WQNIKIMRIXHNFF-LBPRGKRZSA-N
M.W : 207.27 Pubchem ID :736507
Synonyms :

Calculated chemistry of [ 132073-82-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.39
TPSA : 32.7 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) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.46
Log Po/w (XLOGP3) : 0.77
Log Po/w (WLOGP) : 0.35
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 1.72
Consensus Log Po/w : 1.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.71
Solubility : 4.06 mg/ml ; 0.0196 mol/l
Class : Very soluble
Log S (Ali) : -1.04
Solubility : 19.0 mg/ml ; 0.0918 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.529 mg/ml ; 0.00255 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 132073-82-6 ]

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

Application In Synthesis of [ 132073-82-6 ]

* 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 [ 132073-82-6 ]
  • Downstream synthetic route of [ 132073-82-6 ]

[ 132073-82-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 132073-82-6 ]
  • [ 135065-76-8 ]
Reference: [1] Heterocycles, 1993, vol. 35, # 1, p. 105 - 109
  • 2
  • [ 132073-82-6 ]
  • [ 1174913-80-4 ]
Reference: [1] Patent: US2015/259350, 2015, A1,
[2] Patent: KR101745741, 2017, B1,
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