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[ CAS No. 1456-22-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1456-22-0
Chemical Structure| 1456-22-0
Chemical Structure| 1456-22-0
Structure of 1456-22-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1456-22-0 ]

CAS No. :1456-22-0 MDL No. :MFCD17676121
Formula : C8H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LMBDRBXGTCUBIH-UHFFFAOYSA-N
M.W : 162.15 Pubchem ID :135418577
Synonyms :

Calculated chemistry of [ 1456-22-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.76
TPSA : 59.15 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) : -5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 1.44
Log Po/w (MLOGP) : 0.76
Log Po/w (SILICOS-IT) : 1.46
Consensus Log Po/w : 1.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.13
Solubility : 0.121 mg/ml ; 0.000746 mol/l
Class : Soluble
Log S (Ali) : -3.54
Solubility : 0.0464 mg/ml ; 0.000286 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.8
Solubility : 0.258 mg/ml ; 0.00159 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.36

Safety of [ 1456-22-0 ]

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 [ 1456-22-0 ]

* 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 [ 1456-22-0 ]
  • Downstream synthetic route of [ 1456-22-0 ]

[ 1456-22-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1456-22-0 ]
  • [ 827-43-0 ]
Reference: [1] Synlett, 2014, vol. 25, # 13, p. 1916 - 1920
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