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[ CAS No. 150454-06-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 150454-06-1
Chemical Structure| 150454-06-1
Chemical Structure| 150454-06-1
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Product Details of [ 150454-06-1 ]

CAS No. :150454-06-1 MDL No. :N/A
Formula : C9H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AHVBOKXTTGPSGM-UHFFFAOYSA-N
M.W : 189.17 Pubchem ID :135518051
Synonyms :

Calculated chemistry of [ 150454-06-1 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.46
TPSA : 88.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.41
Log Po/w (XLOGP3) : -0.35
Log Po/w (WLOGP) : 0.02
Log Po/w (MLOGP) : 0.36
Log Po/w (SILICOS-IT) : 1.19
Consensus Log Po/w : 0.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.25
Solubility : 10.5 mg/ml ; 0.0556 mol/l
Class : Very soluble
Log S (Ali) : -1.05
Solubility : 16.7 mg/ml ; 0.0884 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.83
Solubility : 0.282 mg/ml ; 0.00149 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 150454-06-1 ]

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 [ 150454-06-1 ]

* 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 [ 150454-06-1 ]
  • Downstream synthetic route of [ 150454-06-1 ]

[ 150454-06-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 150454-06-1 ]
  • [ 150449-97-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 13, p. 2106 - 2111
  • 2
  • [ 64-18-6 ]
  • [ 84166-88-1 ]
  • [ 150454-06-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 13, p. 2106 - 2111
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