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[ CAS No. 601514-19-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 601514-19-6
Chemical Structure| 601514-19-6
Structure of 601514-19-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 601514-19-6 ]

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Product Details of [ 601514-19-6 ]

CAS No. :601514-19-6 MDL No. :MFCD09037535
Formula : C18H14N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VPVLEBIVXZSOMQ-UHFFFAOYSA-N
M.W : 318.33 Pubchem ID :9549289
Synonyms :

Calculated chemistry of [ 601514-19-6 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 92.27
TPSA : 97.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 3.15
Log Po/w (WLOGP) : 3.71
Log Po/w (MLOGP) : 2.08
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 2.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.25
Solubility : 0.018 mg/ml ; 0.0000565 mol/l
Class : Moderately soluble
Log S (Ali) : -4.86
Solubility : 0.00441 mg/ml ; 0.0000139 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.36
Solubility : 0.000139 mg/ml ; 0.000000438 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.69

Safety of [ 601514-19-6 ]

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

Application In Synthesis of [ 601514-19-6 ]

* 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 [ 601514-19-6 ]
  • Downstream synthetic route of [ 601514-19-6 ]

[ 601514-19-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1236291-88-5 ]
  • [ 601514-19-6 ]
Reference: [1] Tetrahedron Letters, 2010, vol. 51, # 27, p. 3597 - 3598
  • 2
  • [ 784150-43-2 ]
  • [ 30418-59-8 ]
  • [ 601514-19-6 ]
Reference: [1] Tetrahedron Letters, 2010, vol. 51, # 27, p. 3597 - 3598
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