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[ CAS No. 23074-42-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 23074-42-2
Chemical Structure| 23074-42-2
Chemical Structure| 23074-42-2
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Product Details of [ 23074-42-2 ]

CAS No. :23074-42-2 MDL No. :MFCD00074731
Formula : C11H15N Boiling Point : -
Linear Structure Formula :- InChI Key :FQFZASRJFRAEIH-UHFFFAOYSA-N
M.W : 161.24 Pubchem ID :90878
Synonyms :

Calculated chemistry of [ 23074-42-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.14
TPSA : 23.79 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) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 2.56
Log Po/w (WLOGP) : 2.73
Log Po/w (MLOGP) : 2.59
Log Po/w (SILICOS-IT) : 2.58
Consensus Log Po/w : 2.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.569 mg/ml ; 0.00353 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.316 mg/ml ; 0.00196 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.02
Solubility : 1.54 mg/ml ; 0.00953 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.96

Safety of [ 23074-42-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P301+P312+P330 UN#:N/A
Hazard Statements:H302+H312 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 23074-42-2 ]

* 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 [ 23074-42-2 ]
  • Downstream synthetic route of [ 23074-42-2 ]

[ 23074-42-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 23074-42-2 ]
  • [ 40430-66-8 ]
Reference: [1] Journal of the American Chemical Society, 1978, vol. 100, p. 4852 - 4858
  • 2
  • [ 770-71-8 ]
  • [ 23074-42-2 ]
  • [ 5511-18-2 ]
Reference: [1] Tetrahedron Letters, 2010, vol. 51, # 33, p. 4378 - 4381
  • 3
  • [ 828-51-3 ]
  • [ 75-05-8 ]
  • [ 23074-42-2 ]
  • [ 5511-18-2 ]
Reference: [1] Synlett, 2005, # 13, p. 2089 - 2091
  • 4
  • [ 23074-42-2 ]
  • [ 5511-18-2 ]
Reference: [1] Russian Journal of General Chemistry, 1999, vol. 69, # 11, p. 1844 - 1845[2] Zhurnal Obshchei Khimii, 1999, vol. 69, # 11, p. 1927 - 1928
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