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[ CAS No. 22246-76-0 ] {[proInfo.proName]}

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Chemical Structure| 22246-76-0
Chemical Structure| 22246-76-0
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Product Details of [ 22246-76-0 ]

CAS No. :22246-76-0 MDL No. :MFCD04038431
Formula : C10H12N2O Boiling Point : -
Linear Structure Formula :- InChI Key :XRJMPABWIZHNQA-UHFFFAOYSA-N
M.W : 176.22 Pubchem ID :4615168
Synonyms :

Calculated chemistry of [ 22246-76-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.75
TPSA : 55.12 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) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : 1.14
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 1.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.74
Solubility : 3.2 mg/ml ; 0.0182 mol/l
Class : Very soluble
Log S (Ali) : -1.48
Solubility : 5.88 mg/ml ; 0.0334 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.145 mg/ml ; 0.000822 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 22246-76-0 ]

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 [ 22246-76-0 ]

* 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 [ 22246-76-0 ]
  • Downstream synthetic route of [ 22246-76-0 ]

[ 22246-76-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 22246-79-3 ]
  • [ 22246-76-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 1, p. 164 - 167
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