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[ CAS No. 216444-00-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 216444-00-7
Chemical Structure| 216444-00-7
Chemical Structure| 216444-00-7
Structure of 216444-00-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 216444-00-7 ]

CAS No. :216444-00-7 MDL No. :MFCD16988751
Formula : C9H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FRIWHMYAJZHCGW-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :22125933
Synonyms :

Calculated chemistry of [ 216444-00-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.45
TPSA : 39.19 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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 0.93
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 1.81
Consensus Log Po/w : 1.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.7
Solubility : 3.21 mg/ml ; 0.0199 mol/l
Class : Very soluble
Log S (Ali) : -1.4
Solubility : 6.39 mg/ml ; 0.0397 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.17
Solubility : 1.08 mg/ml ; 0.00671 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 216444-00-7 ]

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 [ 216444-00-7 ]

* 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 [ 216444-00-7 ]
  • Downstream synthetic route of [ 216444-00-7 ]

[ 216444-00-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 6311-35-9 ]
  • [ 216444-00-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 9, p. 2074 - 2078
  • 2
  • [ 26218-78-0 ]
  • [ 216444-00-7 ]
Reference: [1] Inorganic Chemistry, 2018, vol. 57, # 19, p. 11855 - 11858
  • 3
  • [ 67-56-1 ]
  • [ 216444-00-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 9, p. 2074 - 2078
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