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[ CAS No. 1780-19-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1780-19-4
Chemical Structure| 1780-19-4
Structure of 1780-19-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1780-19-4 ]

CAS No. :1780-19-4 MDL No. :MFCD00023886
Formula : C10H13N Boiling Point : No data available
Linear Structure Formula :- InChI Key :JZICUKPOZUKZLL-UHFFFAOYSA-N
M.W : 147.22 Pubchem ID :96289
Synonyms :

Calculated chemistry of [ 1780-19-4 ]      Expand+

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 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.73
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 2.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.88
Solubility : 0.196 mg/ml ; 0.00133 mol/l
Class : Soluble
Log S (Ali) : -2.64
Solubility : 0.34 mg/ml ; 0.00231 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.41
Solubility : 0.0567 mg/ml ; 0.000385 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 1780-19-4 ]

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

Application In Synthesis of [ 1780-19-4 ]

* 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 [ 1780-19-4 ]

[ 1780-19-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 64-17-5 ]
  • [ 62-53-3 ]
  • [ 91-55-4 ]
  • [ 1026-05-7 ]
  • [ 32142-34-0 ]
  • [ 808758-69-2 ]
  • [ 1780-19-4 ]
Reference: [1] Synthesis and Reactivity in Inorganic, Metal-Organic and Nano-Metal Chemistry, 2013, vol. 43, # 4, p. 500 - 508
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