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[ CAS No. 147265-76-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 147265-76-7
Chemical Structure| 147265-76-7
Chemical Structure| 147265-76-7
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Product Details of [ 147265-76-7 ]

CAS No. :147265-76-7 MDL No. :MFCD18449837
Formula : C10H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :IPLQKFTXVNWKGX-UHFFFAOYSA-N
M.W : 161.20 Pubchem ID :9989532
Synonyms :

Calculated chemistry of [ 147265-76-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.73
TPSA : 29.1 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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 1.78
Log Po/w (WLOGP) : 1.29
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 2.49
Consensus Log Po/w : 1.72

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.26
Solubility : 0.876 mg/ml ; 0.00543 mol/l
Class : Soluble
Log S (Ali) : -2.01
Solubility : 1.58 mg/ml ; 0.00979 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.33
Solubility : 0.0763 mg/ml ; 0.000473 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 147265-76-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 147265-76-7 ]

* 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 [ 147265-76-7 ]
  • Downstream synthetic route of [ 147265-76-7 ]

[ 147265-76-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 16078-30-1 ]
  • [ 75-36-5 ]
  • [ 16078-34-5 ]
  • [ 147265-76-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992, # 24, p. 3401 - 3406
  • 2
  • [ 90732-28-8 ]
  • [ 75-36-5 ]
  • [ 16078-34-5 ]
  • [ 147265-76-7 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992, # 24, p. 3401 - 3406
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