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[ CAS No. 13589-77-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13589-77-0
Chemical Structure| 13589-77-0
Chemical Structure| 13589-77-0
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Product Details of [ 13589-77-0 ]

CAS No. :13589-77-0 MDL No. :MFCD18071544
Formula : C10H9N3O Boiling Point : -
Linear Structure Formula :- InChI Key :FSMPZHMHKJEXDT-UHFFFAOYSA-N
M.W : 187.20 Pubchem ID :83596
Synonyms :

Calculated chemistry of [ 13589-77-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.24
TPSA : 60.91 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) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 0.56
Log Po/w (WLOGP) : 0.82
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 0.83
Consensus Log Po/w : 1.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.92
Solubility : 2.24 mg/ml ; 0.012 mol/l
Class : Very soluble
Log S (Ali) : -1.41
Solubility : 7.26 mg/ml ; 0.0388 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.89
Solubility : 0.239 mg/ml ; 0.00128 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 13589-77-0 ]

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 [ 13589-77-0 ]

* 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 [ 13589-77-0 ]
  • Downstream synthetic route of [ 13589-77-0 ]

[ 13589-77-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1698-60-8 ]
  • [ 13589-77-0 ]
Reference: [1] Arzneimittel-Forschung/Drug Research, 1981, vol. 31, # 9 A, p. 1529 - 1533
  • 2
  • [ 13589-77-0 ]
  • [ 77-78-1 ]
  • [ 30578-37-1 ]
Reference: [1] Arzneimittel-Forschung/Drug Research, 1981, vol. 31, # 9 A, p. 1529 - 1533
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