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[ CAS No. 13925-07-0 ] {[proInfo.proName]}

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Chemical Structure| 13925-07-0
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Product Details of [ 13925-07-0 ]

CAS No. :13925-07-0 MDL No. :MFCD00047392
Formula : C8H12N2 Boiling Point : -
Linear Structure Formula :- InChI Key :JZBCTZLGKSYRSF-UHFFFAOYSA-N
M.W : 136.19 Pubchem ID :26334
Synonyms :

Calculated chemistry of [ 13925-07-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.74
TPSA : 25.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 1.66
Log Po/w (MLOGP) : 0.55
Log Po/w (SILICOS-IT) : 2.53
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.3 mg/ml ; 0.00955 mol/l
Class : Soluble
Log S (Ali) : -1.67
Solubility : 2.91 mg/ml ; 0.0214 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.19
Solubility : 0.0883 mg/ml ; 0.000649 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 13925-07-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H227-H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13925-07-0 ]

* 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 [ 13925-07-0 ]
  • Downstream synthetic route of [ 13925-07-0 ]

[ 13925-07-0 ] Synthesis Path-Upstream   1~41

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Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 18, p. 4697 - 4708
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Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 18, p. 4697 - 4708
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Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
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Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
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Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
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Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
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Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 18, p. 4697 - 4708
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Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 18, p. 4697 - 4708
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Reference: [1] European Journal of Organic Chemistry, 2010, # 14, p. 2687 - 2695
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Reference: [1] Organic Letters, 2014, vol. 16, # 11, p. 2787 - 2789
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Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 8, p. 2605 - 2606
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Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 8, p. 2605 - 2606
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Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 8, p. 2605 - 2606
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Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 8, p. 2605 - 2606
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Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 8, p. 2605 - 2606
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Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
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Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
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Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
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Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
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Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
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Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
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Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
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Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
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Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
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Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
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Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
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Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
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Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
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Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
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Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
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Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
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Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
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Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 4, p. 2470 - 2478
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Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 18, p. 4697 - 4708
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Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 18, p. 4697 - 4708
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Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 18, p. 4697 - 4708
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Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 18, p. 4697 - 4708
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Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 18, p. 4697 - 4708
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Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 18, p. 4697 - 4708
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Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 18, p. 4697 - 4708
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Reference: [1] Journal of Agricultural and Food Chemistry, 2012, vol. 60, # 18, p. 4697 - 4708
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