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[ CAS No. 1569-16-0 ] {[proInfo.proName]}

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Chemical Structure| 1569-16-0
Chemical Structure| 1569-16-0
Structure of 1569-16-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1569-16-0 ]

CAS No. :1569-16-0 MDL No. :MFCD04066717
Formula : C9H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :FSWRUYCICUXURT-UHFFFAOYSA-N
M.W : 144.17 Pubchem ID :74073
Synonyms :

Calculated chemistry of [ 1569-16-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.5
TPSA : 25.78 ?2

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) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 1.85
Log Po/w (WLOGP) : 1.94
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.386 mg/ml ; 0.00268 mol/l
Class : Soluble
Log S (Ali) : -2.01
Solubility : 1.4 mg/ml ; 0.00972 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.69
Solubility : 0.0294 mg/ml ; 0.000204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 1569-16-0 ]

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 [ 1569-16-0 ]

* 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 [ 1569-16-0 ]
  • Downstream synthetic route of [ 1569-16-0 ]

[ 1569-16-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1569-16-0 ]
  • [ 445490-61-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 10, p. 2679 - 2684
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