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[ CAS No. 38222-83-2 ] {[proInfo.proName]}

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Chemical Structure| 38222-83-2
Chemical Structure| 38222-83-2
Structure of 38222-83-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 38222-83-2 ]

CAS No. :38222-83-2 MDL No. :MFCD00006305
Formula : C14H23N Boiling Point : -
Linear Structure Formula :- InChI Key :HVHZEKKZMFRULH-UHFFFAOYSA-N
M.W : 205.34 Pubchem ID :98898
Synonyms :

Calculated chemistry of [ 38222-83-2 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.64
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.74
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.29
Log Po/w (XLOGP3) : 4.63
Log Po/w (WLOGP) : 3.99
Log Po/w (MLOGP) : 3.21
Log Po/w (SILICOS-IT) : 4.25
Consensus Log Po/w : 3.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.19
Solubility : 0.0131 mg/ml ; 0.000064 mol/l
Class : Moderately soluble
Log S (Ali) : -4.63
Solubility : 0.00485 mg/ml ; 0.0000236 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.84
Solubility : 0.00298 mg/ml ; 0.0000145 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.93

Safety of [ 38222-83-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 38222-83-2 ]

* 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 [ 38222-83-2 ]
  • Downstream synthetic route of [ 38222-83-2 ]

[ 38222-83-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 67-56-1 ]
  • [ 585-48-8 ]
  • [ 38222-83-2 ]
Reference: [1] Chemical Science, 2017, vol. 8, # 11, p. 7412 - 7418
  • 2
  • [ 630-18-2 ]
  • [ 41792-83-0 ]
  • [ 38222-83-2 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 1, p. 168 - 169
  • 3
  • [ 3282-30-2 ]
  • [ 38222-83-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1959, vol. 625, p. 74,83
  • 4
  • [ 75-85-4 ]
  • [ 1538-75-6 ]
  • [ 38222-83-2 ]
  • [ 108154-12-7 ]
  • [ 108154-13-8 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1986, # 2, p. 307 - 313
[2] Bulletin de la Societe Chimique de France, 1986, # 2, p. 307 - 313
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