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[ CAS No. 59489-39-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 59489-39-3
Chemical Structure| 59489-39-3
Chemical Structure| 59489-39-3
Structure of 59489-39-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 59489-39-3 ]

CAS No. :59489-39-3 MDL No. :MFCD10697805
Formula : C5H4N4 Boiling Point : -
Linear Structure Formula :- InChI Key :LNZVCPCJIMIEQE-UHFFFAOYSA-N
M.W : 120.11 Pubchem ID :20567065
Synonyms :

Calculated chemistry of [ 59489-39-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.15
TPSA : 75.59 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) : -7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.58
Log Po/w (XLOGP3) : -0.52
Log Po/w (WLOGP) : -0.06
Log Po/w (MLOGP) : -1.66
Log Po/w (SILICOS-IT) : 0.18
Consensus Log Po/w : -0.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.75
Solubility : 21.3 mg/ml ; 0.178 mol/l
Class : Very soluble
Log S (Ali) : -0.6
Solubility : 30.2 mg/ml ; 0.252 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.33
Solubility : 5.62 mg/ml ; 0.0468 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 59489-39-3 ]

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 [ 59489-39-3 ]

* 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 [ 59489-39-3 ]
  • Downstream synthetic route of [ 59489-39-3 ]

[ 59489-39-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 7677-24-9 ]
  • [ 6863-77-0 ]
  • [ 25911-65-3 ]
  • [ 59489-39-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1991, # 11, p. 2877 - 2882
  • 2
  • [ 2423-65-6 ]
  • [ 98-96-4 ]
  • [ 59489-39-3 ]
  • [ 55557-52-3 ]
Reference: [1] Patent: US4293552, 1981, A,
  • 3
  • [ 2423-65-6 ]
  • [ 98-96-4 ]
  • [ 59489-39-3 ]
  • [ 55557-52-3 ]
Reference: [1] Patent: US4293552, 1981, A,
  • 4
  • [ 33332-49-9 ]
  • [ 59489-39-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1991, # 11, p. 2877 - 2882
  • 5
  • [ 7677-24-9 ]
  • [ 6863-77-0 ]
  • [ 25911-65-3 ]
  • [ 59489-39-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1991, # 11, p. 2877 - 2882
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