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[ CAS No. 114058-72-9 ] {[proInfo.proName]}

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Chemical Structure| 114058-72-9
Chemical Structure| 114058-72-9
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Product Details of [ 114058-72-9 ]

CAS No. :114058-72-9 MDL No. :MFCD18802697
Formula : C9H9N3 Boiling Point : -
Linear Structure Formula :- InChI Key :JXQSVUMLMHXBMH-UHFFFAOYSA-N
M.W : 159.19 Pubchem ID :330722
Synonyms :

Calculated chemistry of [ 114058-72-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.55
TPSA : 64.93 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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.05
Log Po/w (XLOGP3) : 1.16
Log Po/w (WLOGP) : 1.42
Log Po/w (MLOGP) : 0.98
Log Po/w (SILICOS-IT) : 1.0
Consensus Log Po/w : 1.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.07 mg/ml ; 0.00669 mol/l
Class : Soluble
Log S (Ali) : -2.12
Solubility : 1.21 mg/ml ; 0.00761 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.97
Solubility : 0.171 mg/ml ; 0.00107 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 114058-72-9 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 114058-72-9 ]

* 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.

  • Downstream synthetic route of [ 114058-72-9 ]

[ 114058-72-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 49609-04-3 ]
  • [ 114058-72-9 ]
YieldReaction ConditionsOperation in experiment
With hydrogen In acetone
  • 2
  • [ 49609-03-2 ]
  • [ 114058-72-9 ]
  • 3
  • [ 613-51-4 ]
  • [ 114058-72-9 ]
  • 4
  • [ 75755-37-2 ]
  • [ 114058-72-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 95 percent / POCl3 / 1 h / Heating 2: 90 percent / NH3 / methanol / 20 h / 110 - 120 °C 3: H2 / Raney nickel / acetone
  • 5
  • [ 99-09-2 ]
  • [ 114058-72-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 2: NaOCl, H2O 3: 95 percent / POCl3 / 1 h / Heating 4: 90 percent / NH3 / methanol / 20 h / 110 - 120 °C 5: H2 / Raney nickel / acetone
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