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[ CAS No. 34771-45-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 34771-45-4
Chemical Structure| 34771-45-4
Structure of 34771-45-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34771-45-4 ]

CAS No. :34771-45-4 MDL No. :MFCD00234616
Formula : C10H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :LVXOXXGCJHYEOS-UHFFFAOYSA-N
M.W : 156.18 Pubchem ID :817373
Synonyms :

Calculated chemistry of [ 34771-45-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.47
TPSA : 25.78 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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 1.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.362 mg/ml ; 0.00232 mol/l
Class : Soluble
Log S (Ali) : -1.99
Solubility : 1.59 mg/ml ; 0.0102 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0109 mg/ml ; 0.00007 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 34771-45-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 34771-45-4 ]

* 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 [ 34771-45-4 ]
  • Downstream synthetic route of [ 34771-45-4 ]

[ 34771-45-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 289-95-2 ]
  • [ 58109-40-3 ]
  • [ 3438-48-0 ]
  • [ 7431-45-0 ]
  • [ 34771-45-4 ]
Reference: [1] Chemistry Letters, 2013, vol. 42, # 10, p. 1203 - 1205
  • 2
  • [ 289-95-2 ]
  • [ 591-50-4 ]
  • [ 3438-48-0 ]
  • [ 7431-45-0 ]
  • [ 34771-45-4 ]
Reference: [1] Organic Letters, 2008, vol. 10, # 20, p. 4673 - 4676
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