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[ CAS No. 1701-57-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1701-57-1
Chemical Structure| 1701-57-1
Chemical Structure| 1701-57-1
Structure of 1701-57-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1701-57-1 ]

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Product Details of [ 1701-57-1 ]

CAS No. :1701-57-1 MDL No. :MFCD00272363
Formula : C10H13N Boiling Point : -
Linear Structure Formula :- InChI Key :MZBVNYACSSGXID-UHFFFAOYSA-N
M.W : 147.22 Pubchem ID :576503
Synonyms :

Calculated chemistry of [ 1701-57-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.15
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) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.0
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.22 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.411 mg/ml ; 0.00279 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.54
Solubility : 0.0429 mg/ml ; 0.000291 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 1701-57-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1701-57-1 ]

* 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 [ 1701-57-1 ]
  • Downstream synthetic route of [ 1701-57-1 ]

[ 1701-57-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 201230-82-2 ]
  • [ 32704-22-6 ]
  • [ 1701-57-1 ]
  • [ 20668-20-6 ]
Reference: [1] Tetrahedron Letters, 2010, vol. 51, # 38, p. 4959 - 4961
[2] Tetrahedron Letters, 2010, vol. 51, # 38, p. 4959 - 4961
  • 2
  • [ 201230-82-2 ]
  • [ 32704-22-6 ]
  • [ 1701-57-1 ]
  • [ 20668-20-6 ]
  • [ 31883-79-1 ]
Reference: [1] Tetrahedron Letters, 2010, vol. 51, # 38, p. 4959 - 4961
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