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[ CAS No. 351439-07-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 351439-07-1
Chemical Structure| 351439-07-1
Structure of 351439-07-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 351439-07-1 ]

CAS No. :351439-07-1 MDL No. :MFCD09475793
Formula : C9H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :XOGBBTNEIKWLPQ-UHFFFAOYSA-N
M.W : 176.17 Pubchem ID :22832048
Synonyms :

Calculated chemistry of [ 351439-07-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.37
TPSA : 54.98 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) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 1.17
Log Po/w (WLOGP) : 1.35
Log Po/w (MLOGP) : 0.9
Log Po/w (SILICOS-IT) : 1.84
Consensus Log Po/w : 1.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.05
Solubility : 1.57 mg/ml ; 0.00892 mol/l
Class : Soluble
Log S (Ali) : -1.92
Solubility : 2.12 mg/ml ; 0.012 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.98
Solubility : 0.183 mg/ml ; 0.00104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 351439-07-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 351439-07-1 ]

* 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 [ 351439-07-1 ]
  • Downstream synthetic route of [ 351439-07-1 ]

[ 351439-07-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 67-56-1 ]
  • [ 201230-82-2 ]
  • [ 443729-67-7 ]
  • [ 351439-07-1 ]
Reference: [1] Synlett, 2001, # 5, p. 609 - 612
  • 2
  • [ 479553-01-0 ]
  • [ 18107-18-1 ]
  • [ 351439-07-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 10, p. 3039 - 3053
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