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[ CAS No. 55052-26-1 ]

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3d Animation Molecule Structure of 55052-26-1
Chemical Structure| 55052-26-1
Chemical Structure| 55052-26-1
Structure of 55052-26-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 55052-26-1 ]

CAS No. :55052-26-1 MDL No. :MFCD08272226
Formula : C7H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :VTPUTFNXIXSCBT-UHFFFAOYSA-N
M.W :134.14 g/mol Pubchem ID :11528350
Synonyms :

Calculated chemistry of [ 55052-26-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.12
TPSA : 48.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.1
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 1.27
Log Po/w (MLOGP) : 0.78
Log Po/w (SILICOS-IT) : 1.59
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.15
Solubility : 0.949 mg/ml ; 0.00707 mol/l
Class : Soluble
Log S (Ali) : -1.92
Solubility : 1.62 mg/ml ; 0.0121 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.3
Solubility : 0.668 mg/ml ; 0.00498 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.36

Safety of [ 55052-26-1 ]

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 [ 55052-26-1 ]

* 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 [ 55052-26-1 ]
  • Downstream synthetic route of [ 55052-26-1 ]

[ 55052-26-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 111293-49-3 ]
  • [ 55052-26-1 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 743,746
  • 2
  • [ 10592-27-5 ]
  • [ 55052-26-1 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 743,746
  • 3
  • [ 114402-41-4 ]
  • [ 55052-26-1 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 743,746
  • 4
  • [ 99068-42-5 ]
  • [ 55052-26-1 ]
Reference: [1] Journal of the American Chemical Society, 1959, vol. 81, p. 743,746
Historical Records

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