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[ CAS No. 101420-67-1 ] {[proInfo.proName]}

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Chemical Structure| 101420-67-1
Chemical Structure| 101420-67-1
Structure of 101420-67-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 101420-67-1 ]

CAS No. :101420-67-1 MDL No. :MFCD03787902
Formula : C8H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AIFYSIHSUXTSGT-UHFFFAOYSA-N
M.W : 177.16 Pubchem ID :1489115
Synonyms :

Calculated chemistry of [ 101420-67-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.88
TPSA : 74.5 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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.85
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 0.27
Consensus Log Po/w : 1.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.577 mg/ml ; 0.00326 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.207 mg/ml ; 0.00117 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.373 mg/ml ; 0.0021 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 101420-67-1 ]

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 [ 101420-67-1 ]

* 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 [ 101420-67-1 ]
  • Downstream synthetic route of [ 101420-67-1 ]

[ 101420-67-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 101420-67-1 ]
  • [ 101257-89-0 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1937, vol. 9, p. 176,183
  • 2
  • [ 80879-86-3 ]
  • [ 101420-67-1 ]
Reference: [1] Chemische Berichte, 1904, vol. 37, p. 2583
  • 3
  • [ 857616-74-1 ]
  • [ 101420-67-1 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1937, vol. 9, p. 176,183
  • 4
  • [ 114166-32-4 ]
  • [ 101420-67-1 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1937, vol. 9, p. 176,183
  • 5
  • [ 857616-74-1 ]
  • [ 71-43-2 ]
  • [ 101420-67-1 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1937, vol. 9, p. 176,183
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