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[ CAS No. 581-50-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 581-50-0
Chemical Structure| 581-50-0
Chemical Structure| 581-50-0
Structure of 581-50-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 581-50-0 ]

CAS No. :581-50-0 MDL No. :MFCD00006215
Formula : C10H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :VEKIYFGCEAJDDT-UHFFFAOYSA-N
M.W : 156.18 Pubchem ID :11389
Synonyms :

Calculated chemistry of [ 581-50-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.47
TPSA : 25.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 1.46
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 1.75

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.619 mg/ml ; 0.00396 mol/l
Class : Soluble
Log S (Ali) : -1.61
Solubility : 3.85 mg/ml ; 0.0247 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0109 mg/ml ; 0.00007 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 581-50-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 581-50-0 ]

* 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 [ 581-50-0 ]
  • Downstream synthetic route of [ 581-50-0 ]

[ 581-50-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 581-50-0 ]
  • [ 40864-10-6 ]
Reference: [1] Journal of the American Chemical Society, 1931, vol. 53, p. 277,279
[2] Tetrahedron Asymmetry, 2005, vol. 16, # 12, p. 2141 - 2147
[3] Bulletin de la Societe Chimique de France, 1996, vol. 133, # 4, p. 369 - 379
[4] Bulletin de la Societe Chimique de France, 1996, vol. 133, # 4, p. 369 - 379
[5] Tetrahedron Letters, 1993, vol. 34, # 33, p. 5287 - 5288
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