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[ CAS No. 114080-93-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 114080-93-2
Chemical Structure| 114080-93-2
Chemical Structure| 114080-93-2
Structure of 114080-93-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 114080-93-2 ]

CAS No. :114080-93-2 MDL No. :MFCD13193314
Formula : C6H5N3O Boiling Point : -
Linear Structure Formula :- InChI Key :ZNDOHNLYFBVMMM-UHFFFAOYSA-N
M.W : 135.12 Pubchem ID :13924711
Synonyms :

Calculated chemistry of [ 114080-93-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.21
TPSA : 64.94 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
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) : 1.28
Log Po/w (XLOGP3) : 0.38
Log Po/w (WLOGP) : 0.81
Log Po/w (MLOGP) : -0.02
Log Po/w (SILICOS-IT) : 0.75
Consensus Log Po/w : 0.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.58
Solubility : 3.53 mg/ml ; 0.0261 mol/l
Class : Very soluble
Log S (Ali) : -1.31
Solubility : 6.63 mg/ml ; 0.0491 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.15
Solubility : 0.954 mg/ml ; 0.00706 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.65

Safety of [ 114080-93-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 114080-93-2 ]

* 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 [ 114080-93-2 ]
  • Downstream synthetic route of [ 114080-93-2 ]

[ 114080-93-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1331937-25-7 ]
  • [ 4546-19-4 ]
  • [ 114080-93-2 ]
  • [ 5842-07-9 ]
Reference: [1] Tetrahedron, 2011, vol. 67, # 34, p. 6352 - 6361
  • 2
  • [ 97509-75-6 ]
  • [ 114080-93-2 ]
Reference: [1] Green Chemistry, 2016, vol. 18, # 18, p. 4941 - 4946
  • 3
  • [ 68325-15-5 ]
  • [ 114080-93-2 ]
Reference: [1] Zeitschrift fuer Chemie (Stuttgart, Germany), 1987, vol. 27, # 9, p. 337 - 338
  • 4
  • [ 546-88-3 ]
  • [ 38180-46-0 ]
  • [ 114080-93-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 24, p. 7357 - 7362
  • 5
  • [ 546-88-3 ]
  • [ 97509-75-6 ]
  • [ 114080-93-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 14, p. 3142 - 3145
[2] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 14, p. 3142 - 3145
  • 6
  • [ 1331937-25-7 ]
  • [ 4546-19-4 ]
  • [ 114080-93-2 ]
  • [ 5842-07-9 ]
Reference: [1] Tetrahedron, 2011, vol. 67, # 34, p. 6352 - 6361
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