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[ CAS No. 70125-16-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 70125-16-5
Chemical Structure| 70125-16-5
Chemical Structure| 70125-16-5
Structure of 70125-16-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 70125-16-5 ]

CAS No. :70125-16-5 MDL No. :MFCD00168931
Formula : C9H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :UFVLIVCXTIGACT-UHFFFAOYSA-N
M.W : 160.17 Pubchem ID :4653788
Synonyms :

Calculated chemistry of [ 70125-16-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.17
TPSA : 59.14 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) : 1.42
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 1.53
Log Po/w (MLOGP) : 0.98
Log Po/w (SILICOS-IT) : 1.24
Consensus Log Po/w : 1.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.39
Solubility : 0.655 mg/ml ; 0.00409 mol/l
Class : Soluble
Log S (Ali) : -2.34
Solubility : 0.733 mg/ml ; 0.00458 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.75
Solubility : 0.282 mg/ml ; 0.00176 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 70125-16-5 ]

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

Application In Synthesis of [ 70125-16-5 ]

* 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 [ 70125-16-5 ]
  • Downstream synthetic route of [ 70125-16-5 ]

[ 70125-16-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1127-45-3 ]
  • [ 70125-16-5 ]
Reference: [1] Journal of Chemical Sciences, 2010, vol. 122, # 6, p. 847 - 855
[2] Organic Process Research and Development, 2004, vol. 8, # 4, p. 663 - 665
[3] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 19, p. 4741 - 4749
  • 2
  • [ 148-24-3 ]
  • [ 70125-16-5 ]
Reference: [1] Patent: US2121449, 1936, ,
[2] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 19, p. 4741 - 4749
[3] Patent: US2892841, 1956, ,
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