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[ CAS No. 105340-73-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 105340-73-6
Chemical Structure| 105340-73-6
Chemical Structure| 105340-73-6
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Product Details of [ 105340-73-6 ]

CAS No. :105340-73-6 MDL No. :MFCD03765033
Formula : C12H15NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :PEDZYRCOCXYBFM-UHFFFAOYSA-N
M.W : 221.25 Pubchem ID :356113
Synonyms :

Calculated chemistry of [ 105340-73-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
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 : 60.58
TPSA : 59.16 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 1.12
Log Po/w (WLOGP) : 1.43
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 1.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.0
Solubility : 2.23 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (Ali) : -1.96
Solubility : 2.45 mg/ml ; 0.0111 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.53
Solubility : 0.0653 mg/ml ; 0.000295 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.59

Safety of [ 105340-73-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 105340-73-6 ]

* 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 [ 105340-73-6 ]
  • Downstream synthetic route of [ 105340-73-6 ]

[ 105340-73-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 105340-73-6 ]
  • [ 34784-02-6 ]
Reference: [1] Journal of the Chemical Society, 1958, p. 2038,2039, 2042
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