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[ CAS No. 1539-39-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1539-39-5
Chemical Structure| 1539-39-5
Chemical Structure| 1539-39-5
Structure of 1539-39-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1539-39-5 ]

CAS No. :1539-39-5 MDL No. :MFCD00868302
Formula : C12H13N3 Boiling Point : -
Linear Structure Formula :- InChI Key :AUQQZPGNRKTPSQ-UHFFFAOYSA-N
M.W : 199.25 Pubchem ID :68955
Synonyms :

Calculated chemistry of [ 1539-39-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.17
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.09
TPSA : 37.81 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 : Yes
Log Kp (skin permeation) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 0.64
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : 2.35
Consensus Log Po/w : 1.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.81
Solubility : 3.11 mg/ml ; 0.0156 mol/l
Class : Very soluble
Log S (Ali) : -1.01
Solubility : 19.5 mg/ml ; 0.0979 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -5.04
Solubility : 0.00184 mg/ml ; 0.00000923 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 1539-39-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338-P280 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1539-39-5 ]

* 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 [ 1539-39-5 ]
  • Downstream synthetic route of [ 1539-39-5 ]

[ 1539-39-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1822-51-1 ]
  • [ 1539-39-5 ]
  • [ 64460-41-9 ]
Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 2, p. 397 - 399
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