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[ CAS No. 716-79-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 716-79-0
Chemical Structure| 716-79-0
Chemical Structure| 716-79-0
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Product Details of [ 716-79-0 ]

CAS No. :716-79-0 MDL No. :MFCD00005592
Formula : C13H10N2 Boiling Point : -
Linear Structure Formula :- InChI Key :DWYHDSLIWMUSOO-UHFFFAOYSA-N
M.W : 194.23 Pubchem ID :12855
Synonyms :

Calculated chemistry of [ 716-79-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.53
TPSA : 28.68 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 3.24
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 2.81
Log Po/w (SILICOS-IT) : 3.6
Consensus Log Po/w : 2.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.76
Solubility : 0.0338 mg/ml ; 0.000174 mol/l
Class : Soluble
Log S (Ali) : -3.52
Solubility : 0.0593 mg/ml ; 0.000305 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.43
Solubility : 0.00072 mg/ml ; 0.00000371 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 716-79-0 ]

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 [ 716-79-0 ]

* 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 [ 716-79-0 ]
  • Downstream synthetic route of [ 716-79-0 ]

[ 716-79-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 716-79-0 ]
  • [ 570-22-9 ]
  • [ 888-60-8 ]
YieldReaction ConditionsOperation in experiment
35% With sulfuric acid; dihydrogen peroxide In water at 100 - 130℃; General procedure: A solution of 10.0 mmol of compound 1a–1d in 14 mL of concentrated sulfuric acid was heated to 100–105°C, 14 mL (0.26 mol) of 30percent aqueous hydrogen peroxide was added dropwise with stirring,and the mixture was stirred for 1 h at 130°C. After cooling, the mixture was poured into water and adjusted to pH 4, and the precipitate was filtered off.
Reference: [1] Russian Journal of Organic Chemistry, 2016, vol. 52, # 10, p. 1528 - 1530[2] Zh. Org. Khim., 2016, vol. 52, # 10, p. 1533 - 1535,3
  • 2
  • [ 589-87-7 ]
  • [ 716-79-0 ]
  • [ 760212-58-6 ]
Reference: [1] Journal of Materials Chemistry C, 2015, vol. 3, # 21, p. 5430 - 5439
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