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[ CAS No. 15297-33-3 ] {[proInfo.proName]}

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Chemical Structure| 15297-33-3
Chemical Structure| 15297-33-3
Structure of 15297-33-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 15297-33-3 ]

CAS No. :15297-33-3 MDL No. :MFCD00137641
Formula : C13H15N Boiling Point : No data available
Linear Structure Formula :- InChI Key :YYETYHLXPGYQPZ-SNVBAGLBSA-N
M.W : 185.26 Pubchem ID :16213037
Synonyms :

Calculated chemistry of [ 15297-33-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.23
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.33
TPSA : 12.03 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) : -5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 2.94
Log Po/w (WLOGP) : 2.8
Log Po/w (MLOGP) : 3.12
Log Po/w (SILICOS-IT) : 3.18
Consensus Log Po/w : 2.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.24
Solubility : 0.107 mg/ml ; 0.000579 mol/l
Class : Soluble
Log S (Ali) : -2.85
Solubility : 0.259 mg/ml ; 0.0014 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.95
Solubility : 0.00209 mg/ml ; 0.0000113 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 15297-33-3 ]

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

Application In Synthesis of [ 15297-33-3 ]

* 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 [ 15297-33-3 ]

[ 15297-33-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 71872-01-0 ]
  • [ 15297-33-3 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 21, p. 6082 - 6102
[2] Journal of Medicinal Chemistry, 2009, vol. 52, # 16, p. 5228 - 5240
[3] Journal of Organic Chemistry, 1998, vol. 63, # 6, p. 2022 - 2030
  • 2
  • [ 15297-34-4 ]
  • [ 1310-73-2 ]
  • [ 15297-33-3 ]
Reference: [1] European Journal of Medicinal Chemistry, 2013, vol. 68, p. 482 - 496
  • 3
  • [ 3886-70-2 ]
  • [ 15297-33-3 ]
Reference: [1] Journal of Organic Chemistry, 1998, vol. 63, # 6, p. 2022 - 2030
[2] European Journal of Medicinal Chemistry, 2013, vol. 68, p. 482 - 496
[3] Organic and Biomolecular Chemistry, 2015, vol. 13, # 21, p. 6082 - 6102
[4] European Journal of Organic Chemistry, 2018, vol. 2018, # 17, p. 1975 - 1983
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