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[ CAS No. 13472-79-2 ] {[proInfo.proName]}

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Chemical Structure| 13472-79-2
Chemical Structure| 13472-79-2
Structure of 13472-79-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13472-79-2 ]

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Product Details of [ 13472-79-2 ]

CAS No. :13472-79-2 MDL No. :MFCD00234058
Formula : C5H4INO Boiling Point : -
Linear Structure Formula :- InChI Key :ZDJUNNCVIDKJAN-UHFFFAOYSA-N
M.W : 221.00 Pubchem ID :459500
Synonyms :

Calculated chemistry of [ 13472-79-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.78
TPSA : 32.86 ?2

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) : -7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 0.41
Log Po/w (WLOGP) : 0.98
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 2.56
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 2.09 mg/ml ; 0.00947 mol/l
Class : Soluble
Log S (Ali) : -0.67
Solubility : 47.6 mg/ml ; 0.215 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.89
Solubility : 0.285 mg/ml ; 0.00129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 13472-79-2 ]

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 [ 13472-79-2 ]

* 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 [ 13472-79-2 ]

[ 13472-79-2 ] Synthesis Path-Downstream   1~20

  • 1
  • [ 142-08-5 ]
  • [ 13472-79-2 ]
  • 2
  • [ 20511-12-0 ]
  • [ 13472-79-2 ]
  • 3
  • [ 13472-79-2 ]
  • [ 75-30-9 ]
  • 5-iodo-1-isopropylpyridin-2(1H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% Step 1: 5-iodo-l-isopropylpyridin-2(lH)-one DME/reflux/3 hTo a stirred solution <strong>[13472-79-2]5-iodopyridin-2-ol</strong> (0.4 g, 1.80 mmol) in DME (10 mL) was added t-BuOK (0.604 g, 5.4 mmol). The mixture was stirred for 30 min at rt, K2CO3 (0.621 g, 4.5 mmol) and 2-iodopropane (0.35 mL, 3.6 mmol) were added, and the reaction was heated at reflux for about 3 h. The reaction mixture was diluted with water (30 mL) and extracted with ethyl acetate (2 x 100 mL). The combined organic extracts were washed with brine solution (10 mL), dried over Na2S04 andconcentrated under vacuum to obtain crude product. The crude product was purified by flash chromatography (silica gel, 60-120?) using 10% ethyl acetate in hexane as eluent to afford 5-iodo-l-isopropylpyridin-2(lH)-one as an off-white solid (0.41 g, 67% yield). ? NMR (400 MHz, DMSO-d6): ? 7.90 (s, 1H), 7.49 (dd, 1H), 6.21 (d, 1H), 4.94 (t, 1H), 1.25 (t, 6H), LC-MS m/z calcd for [M+H]+ 263.98, found 264.0.
  • 4
  • [ 13472-79-2 ]
  • [ 542-69-8 ]
  • 1-butyl-5-iodo-1<i>H</i>-pyridin-2-one [ No CAS ]
  • 5
  • [ 13472-79-2 ]
  • [ 629-27-6 ]
  • 5-iodo-1-octyl-1<i>H</i>-pyridin-2-one [ No CAS ]
  • 6
  • [ 13472-79-2 ]
  • [ 100-44-7 ]
  • 1-benzyl-5-iodo-1<i>H</i>-pyridin-2-one [ No CAS ]
  • 7
  • [ 13472-79-2 ]
  • [ 75-03-6 ]
  • 1-ethyl-5-iodo-1<i>H</i>-pyridin-2-one [ No CAS ]
  • 8
  • [ 13472-79-2 ]
  • [ 107-08-4 ]
  • 5-iodo-1-propyl-1<i>H</i>-pyridin-2-one [ No CAS ]
  • 10
  • [ 13472-79-2 ]
  • [ 74-88-4 ]
  • [ 60154-05-4 ]
  • 15
  • 6-hydroxy-<3>pyridylmercury(1+) chloride [ No CAS ]
  • [ 13472-79-2 ]
  • 16
  • [ 1458-63-5 ]
  • [ 13472-79-2 ]
  • 5-iodo-1-(3-piperidin-1-yl-propyl)-1<i>H</i>-pyridin-2-one [ No CAS ]
  • 17
  • [ 13472-79-2 ]
  • [ 1932-03-2 ]
  • 5-iodo-2-(2-piperidin-1-yl-ethoxy)-pyridine [ No CAS ]
  • 18
  • [ 13472-79-2 ]
  • [ 1932-03-2 ]
  • 5-iodo-1-(2-piperidin-1-yl-ethyl)-1<i>H</i>-pyridin-2-one [ No CAS ]
  • 19
  • [ 13472-79-2 ]
  • 5-(1-phenyl-1<i>H</i>-benzoimidazol-5-yl)-1-(2-piperidin-1-yl-ethyl)-1<i>H</i>-pyridin-2-one [ No CAS ]
  • 20
  • [ 13472-79-2 ]
  • 1-Phenyl-5-[6-(2-piperidin-1-yl-ethoxy)-pyridin-3-yl]-1H-benzimidazole [ No CAS ]
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