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[ CAS No. 140715-61-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 140715-61-3
Chemical Structure| 140715-61-3
Chemical Structure| 140715-61-3
Structure of 140715-61-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 140715-61-3 ]

CAS No. :140715-61-3 MDL No. :MFCD07405846
Formula : C10H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :UJJCCNDLJXEMPR-UHFFFAOYSA-N
M.W : 165.23 Pubchem ID :4717494
Synonyms :

Calculated chemistry of [ 140715-61-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.32
TPSA : 21.26 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) : -9.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : -2.99
Log Po/w (WLOGP) : 1.65
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 2.19
Consensus Log Po/w : 1.04

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.91
Solubility : 1350.0 mg/ml ; 8.19 mol/l
Class : Highly soluble
Log S (Ali) : 3.11
Solubility : 210000.0 mg/ml ; 1270.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0284 mg/ml ; 0.000172 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.09

Safety of [ 140715-61-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 140715-61-3 ]

* 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 [ 140715-61-3 ]
  • Downstream synthetic route of [ 140715-61-3 ]

[ 140715-61-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 70772-76-8 ]
  • [ 140715-61-3 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 12, p. 3225 - 3235
  • 2
  • [ 174688-81-4 ]
  • [ 140715-61-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 8, p. 2714 - 2718
  • 3
  • [ 591-31-1 ]
  • [ 140715-61-3 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1942, vol. 280, p. 213,224
[2] Journal of Medicinal Chemistry, 2013, vol. 56, # 9, p. 3568 - 3581
  • 4
  • [ 82605-84-3 ]
  • [ 140715-61-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2013, vol. 56, # 9, p. 3568 - 3581
  • 5
  • [ 858798-39-7 ]
  • [ 140715-61-3 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1942, vol. 280, p. 213,224
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