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[ CAS No. 5405-15-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 5405-15-2
Chemical Structure| 5405-15-2
Chemical Structure| 5405-15-2
Structure of 5405-15-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 5405-15-2 ]

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Product Details of [ 5405-15-2 ]

CAS No. :5405-15-2 MDL No. :MFCD00870620
Formula : C14H15N Boiling Point : -
Linear Structure Formula :C6H5CH2NHC6H4CH3 InChI Key :KEVOWRWHMCBERP-UHFFFAOYSA-N
M.W : 197.28 Pubchem ID :79403
Synonyms :

Calculated chemistry of [ 5405-15-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 65.2
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 3.49
Log Po/w (WLOGP) : 3.26
Log Po/w (MLOGP) : 3.61
Log Po/w (SILICOS-IT) : 3.58
Consensus Log Po/w : 3.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.66
Solubility : 0.0436 mg/ml ; 0.000221 mol/l
Class : Soluble
Log S (Ali) : -3.43
Solubility : 0.0741 mg/ml ; 0.000375 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.76
Solubility : 0.000341 mg/ml ; 0.00000173 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 5405-15-2 ]

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

Application In Synthesis of [ 5405-15-2 ]

* 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 [ 5405-15-2 ]
  • Downstream synthetic route of [ 5405-15-2 ]

[ 5405-15-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 698-88-4 ]
  • [ 695-84-1 ]
  • [ 5405-15-2 ]
  • [ 5896-17-3 ]
Reference: [1] Chemical Communications, 2015, vol. 51, # 99, p. 17576 - 17579