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[ CAS No. 113118-84-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 113118-84-6
Chemical Structure| 113118-84-6
Chemical Structure| 113118-84-6
Structure of 113118-84-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 113118-84-6 ]

CAS No. :113118-84-6 MDL No. :MFCD03086178
Formula : C12H9NO Boiling Point : -
Linear Structure Formula :- InChI Key :ACFVOZGSDCHVGJ-UHFFFAOYSA-N
M.W : 183.21 Pubchem ID :15519764
Synonyms :

Calculated chemistry of [ 113118-84-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.06
TPSA : 29.96 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) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 2.56
Log Po/w (MLOGP) : 1.41
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.365 mg/ml ; 0.00199 mol/l
Class : Soluble
Log S (Ali) : -2.19
Solubility : 1.17 mg/ml ; 0.0064 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.49
Solubility : 0.00593 mg/ml ; 0.0000324 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 113118-84-6 ]

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 [ 113118-84-6 ]

* 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 [ 113118-84-6 ]
  • Downstream synthetic route of [ 113118-84-6 ]

[ 113118-84-6 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 113118-81-3 ]
  • [ 98-80-6 ]
  • [ 113118-84-6 ]
YieldReaction ConditionsOperation in experiment
91% With sodium carbonate In water; toluene for 2.5 h; Heating / reflux IA. S-Phenyl-pyridine-3-carbaldehyde: A biphasic mixture of 5- bromo-3-formyl pyridine (0.500 g, 2.69 mmol), Pd(Ph3P)4 (0.155 g, 0.134 mmol), and phenyl boronic acid (0.492 g, 4.03 mmol) in degassed 2.0 M aqueous Na2CO3 (6.0 mL) and toluene (6.7 mL) was heated at reflux for 2.5 h. The reaction was cooled to rt, diluted with water and EtOAc. The layers were separated and the aqueous layer was extracted with EtOAc (Ix). The combined organic layers were washed with brine, dried over Na2SO4, filtered, and concentrated to give an orange- brown oil weighing 0.848 g. Column chromatography on silica gel gave 0.447 g (91percent) of the biaryl compound as a pale yellow solid. 1H NMR (500 MHz, CDCl3) δ: 10.19 (s, IH), 9.07 (s, IH), 9.04 (s, IH), 8.34 (s, IH), 7.62 (d, J = 7.7 Hz, 2H), 7.52 (t, J = 7.7 Hz, 2H), 7.47-7.44 (m, IH). MS 184.2 (M+H)+; 216.2 (M+CH3OH+H)+.
Reference: [1] Patent: WO2007/70818, 2007, A1, . Location in patent: Page/Page column 95
[2] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2012, vol. 67, # 1, p. 75 - 84
[3] Patent: US2014/296528, 2014, A1, . Location in patent: Sheet 4
  • 2
  • [ 113118-76-6 ]
  • [ 113118-84-6 ]
Reference: [1] Heterocycles, 1987, vol. 26, # 8, p. 2159 - 2164
  • 3
  • [ 626-55-1 ]
  • [ 113118-84-6 ]
Reference: [1] Heterocycles, 1987, vol. 26, # 8, p. 2159 - 2164
  • 4
  • [ 110619-11-9 ]
  • [ 113118-84-6 ]
Reference: [1] Heterocycles, 1987, vol. 26, # 8, p. 2159 - 2164
  • 5
  • [ 113118-70-0 ]
  • [ 113118-84-6 ]
Reference: [1] Heterocycles, 1987, vol. 26, # 8, p. 2159 - 2164
  • 6
  • [ 500-22-1 ]
  • [ 113118-84-6 ]
Reference: [1] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2012, vol. 67, # 1, p. 75 - 84
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