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[ CAS No. 1017794-47-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1017794-47-6
Chemical Structure| 1017794-47-6
Chemical Structure| 1017794-47-6
Structure of 1017794-47-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1017794-47-6 ]

CAS No. :1017794-47-6 MDL No. :MFCD06803014
Formula : C10H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZGICHEMKLPXWPZ-UHFFFAOYSA-N
M.W : 188.18 Pubchem ID :23005001
Synonyms :

Calculated chemistry of [ 1017794-47-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.98
TPSA : 65.98 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) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.82
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 1.03
Log Po/w (SILICOS-IT) : 1.92
Consensus Log Po/w : 1.38

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.902 mg/ml ; 0.00479 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 0.824 mg/ml ; 0.00438 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.13
Solubility : 0.14 mg/ml ; 0.000745 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 1017794-47-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1017794-47-6 ]

* 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 [ 1017794-47-6 ]
  • Downstream synthetic route of [ 1017794-47-6 ]

[ 1017794-47-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 14047-29-1 ]
  • [ 575452-22-1 ]
  • [ 1017794-47-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 32, p. 8290 - 8294[2] Angew. Chem., 2013, vol. 125, # 32, p. 8448 - 8452,5
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