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[ CAS No. 84725-13-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 84725-13-3
Chemical Structure| 84725-13-3
Chemical Structure| 84725-13-3
Structure of 84725-13-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 84725-13-3 ]

CAS No. :84725-13-3 MDL No. :MFCD11044271
Formula : C7H5BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :XSDIDMLVJLNNNV-UHFFFAOYSA-N
M.W : 213.03 Pubchem ID :12891104
Synonyms :

Calculated chemistry of [ 84725-13-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.44
TPSA : 56.65 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 0.92
Log Po/w (WLOGP) : 1.32
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 2.58
Consensus Log Po/w : 1.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.53 mg/ml ; 0.00718 mol/l
Class : Soluble
Log S (Ali) : -1.7
Solubility : 4.29 mg/ml ; 0.0202 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.27
Solubility : 0.116 mg/ml ; 0.000543 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 84725-13-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 84725-13-3 ]

* 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 [ 84725-13-3 ]
  • Downstream synthetic route of [ 84725-13-3 ]

[ 84725-13-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 84725-13-3 ]
  • [ 84703-18-4 ]
YieldReaction ConditionsOperation in experiment
97% at 110℃; (0911) [00324] 5-bromo-6-methyl-2-oxo-l ,2-dihydropyridine-3-carbonitrile (2.00 g, 9,39 mmol) was dissolved in phosphoryl trichloride (1.5 ml, 16, 1 mmol) at RT, Phosphorous pentachlonde (1.96 g, 9.39 mmol) was then added and the resulting mixture was heated to 110 °C overnight. The reaction mixture was cooled to RT and concentrated in vacuo. The crude product was purified by (0912) 126 (0913) 144628010 vl FCC during with 5 - 25percent EtOAc in hexanes to afford 5-bromo-2-chloro-6-methylnicotinoriitrile as a light yellow solid (2.1 g, 97percent). NMR (300 MHz, DMSO-ifc) δ ppm 8,80 (s, 1H), 2.63 (s, 3H),
Reference: [1] Patent: WO2017/139778, 2017, A1, . Location in patent: Paragraph 00324
  • 2
  • [ 84725-13-3 ]
  • [ 84703-18-4 ]
YieldReaction ConditionsOperation in experiment
66% at 80℃; 5-Bromo-2-hydroxy-6-methylnicotinonitrile (14 g, 58.65 mmol) in phosphoryl trichloride (101.4 g, 661.2 mmol) was stirred at 80° C. overnight.
The phosphoryl trichloride was concentrated. Sat. NaHCO3 solution (1000 mL) was added dropwise to the residue to adjust the pH to 7-8.
The aqueous phase was extracted with ethyl acetate (500 mL*3).
The organic phase was dried (MgSO4), filtered, and the filtrate was concentrated to afford the product as a black solid (9 g, 66percent yield).
Reference: [1] Patent: US2018/170909, 2018, A1, . Location in patent: Paragraph 1842; 1843
  • 3
  • [ 913835-63-9 ]
  • [ 84725-13-3 ]
  • [ 106730-54-5 ]
YieldReaction ConditionsOperation in experiment
71.7% With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate In toluene at 90 - 100℃; for 24 h; Inert atmosphere 13.3 g of compound iii (0.062 mol), 12.1 g of compound vi (0.075 mol), 4.5 g of bis(triphenylphosphine)palladium(II) chloride (0.006 mol), 1.0 mol/L potassium carbonate solution 64ml in argon under the protection of added to 133ml toluene, heated to 90 ~ 100 , incubation reaction 24h. The reaction mixture was poured into 200 ml of purified water, extracted with 70 ml of ethyl acetate three times, twice with 100 ml of saturated brine, dried over anhydrous magnesium sulfate and concentrated under reduced pressure to give a pale gray solid which was beaten with petroleum ether for 1 hour to give an off-white solid, i.e., Oprinon (compound ii), and weighed 11.2 g in a yield of 71.7percent.
Reference: [1] Patent: CN106349246, 2017, A, . Location in patent: Paragraph 0023; 0028; 0029
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