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[ CAS No. 13472-61-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13472-61-2
Chemical Structure| 13472-61-2
Structure of 13472-61-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13472-61-2 ]

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Product Details of [ 13472-61-2 ]

CAS No. :13472-61-2 MDL No. :MFCD07781180
Formula : C6H6INO Boiling Point : -
Linear Structure Formula :- InChI Key :NTXRNCUPGYOZCN-UHFFFAOYSA-N
M.W : 235.02 Pubchem ID :23423786
Synonyms :

Calculated chemistry of [ 13472-61-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.45
TPSA : 22.12 ?2

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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 1.69
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 1.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.321 mg/ml ; 0.00137 mol/l
Class : Soluble
Log S (Ali) : -1.89
Solubility : 3.0 mg/ml ; 0.0128 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.11
Solubility : 0.182 mg/ml ; 0.000776 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 13472-61-2 ]

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 [ 13472-61-2 ]

* 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.

  • Downstream synthetic route of [ 13472-61-2 ]

[ 13472-61-2 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 504-29-0 ]
  • [ 13472-61-2 ]
  • 2
  • [ 20511-12-0 ]
  • [ 13472-61-2 ]
  • 3
  • [ 73290-22-9 ]
  • [ 67-56-1 ]
  • [ 13472-61-2 ]
  • 4
  • [ 13472-61-2 ]
  • [ 100-51-6 ]
  • [ 1083329-15-0 ]
  • 5
  • [ 1628-89-3 ]
  • [ 13472-61-2 ]
  • 6
  • [ 13472-85-0 ]
  • [ 13472-61-2 ]
YieldReaction ConditionsOperation in experiment
81% To an ice-cooled solution of isopropylmagnesium chloride (1.61 M inTHF, 4.64 mL, 7.47 mmol) in THF (20 mL) was slowly added n-BuLi(1.5 M in hexane, 4.98 mL, 7.47 mmol). The mixture was then stirred for 5 min to give a yellow solution, then 5-bromo-2-methoxypyridine (1.405 g, 0.98 mL, 7.10 mmol, 95%) was added and the resulting solution was stirred for 45 min at 0 C. Molecular iodine (3.79 g, 14.94 mmol) was added and the mixture was stirred for 30 min at 0 C then for 1 h at r.t. Sat. aq NH4Cl (5 mL) was then added, and the phases were separated. The aqueous phase was extracted with EtOAc (2 × 75mL) and the combined organic layers were dried over MgSO4, filtered,and concentrated in vacuo. The resulting crude product was purified by silica gel chromatography (EtOAc-heptanes, 5-80%) to afford 4.
  • 7
  • [ 13472-61-2 ]
  • [ 105-53-3 ]
  • [ 902130-84-1 ]
  • 8
  • [ 13472-61-2 ]
  • [ 178215-64-0 ]
  • 3-(6-methoxypyridin-3-yl)-1-methyl-4-phenylquinolin-2(1H)-one [ No CAS ]
  • 9
  • [ 13472-61-2 ]
  • [ 136281-10-2 ]
  • 6-chloro-3-(6-methoxypyridin-3-yl)-1-methyl-4-phenylquinolin-2(1H)-one [ No CAS ]
  • 10
  • [ 4319-49-7 ]
  • [ 13472-61-2 ]
  • C10H15N3O4S [ No CAS ]
  • 11
  • [ 13472-61-2 ]
  • C13H13NO3S [ No CAS ]
  • 12
  • [ 13472-61-2 ]
  • [ 5720-07-0 ]
  • 2-methoxy-5-(4'-methoxyphenyl)pyridine [ No CAS ]
  • 13
  • [ 13472-61-2 ]
  • [ 536-74-3 ]
  • [ 663955-53-1 ]
YieldReaction ConditionsOperation in experiment
90% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; In N,N-dimethyl-formamide; at 50℃; for 1.5h;Inert atmosphere; To a 25-mL flask equipped with a magnetic stir bar and a condenser crowned with argon balloon, charged with a mixture of anhydrous DMF (4 mL) and <strong>[13472-61-2]5-iodo-2-methoxypyridine</strong> (0.99 g, 0.042 mmol), degassed for 2 h using a stream of argon slowly bubbled through the solution at rt. during vigorous stirring, phenylacetylene (0.055 mmol), Pd(PPh3)2Cl2 (38 mg), CuI (8 mg) were added. Subsequently anhydrous Et3N (1.5 mL) was added over 10 minutes and the mixture was heated at 50 C for 90 minutes. After this time the reaction mixture was cooled to rt. and aqueous saturated NaCl (10 mL) was added, the mixture was extracted with ethyl acetate (3 x 50 mL) and the combined organic layers were washed with brine (5 mL), dried over MgSO4 and filtered through the pad of Celite. Concentration in vacuo and purification by flash column chromatography (silica gel, n-hexane : ethyl acetate 9 : 1) yielded 1d in 90% yield as colourless oil.
  • 14
  • [ 13472-61-2 ]
  • tert-butyl 2-((6-methoxypyridin-3-yl)sulfonyl)acetate [ No CAS ]
  • 15
  • [ 13472-61-2 ]
  • [ 121-44-8 ]
  • C6H7NO3S*C6H15N [ No CAS ]
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