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[ CAS No. 1124-08-9 ] {[proInfo.proName]}

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Chemical Structure| 1124-08-9
Chemical Structure| 1124-08-9
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Product Details of [ 1124-08-9 ]

CAS No. :1124-08-9 MDL No. :MFCD00829126
Formula : C8H8I2 Boiling Point : -
Linear Structure Formula :- InChI Key :WJYYUEQVECTILJ-UHFFFAOYSA-N
M.W :357.96 Pubchem ID :2736171
Synonyms :

Calculated chemistry of [ 1124-08-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.81
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.72
Log Po/w (XLOGP3) : 3.95
Log Po/w (WLOGP) : 3.51
Log Po/w (MLOGP) : 4.67
Log Po/w (SILICOS-IT) : 4.68
Consensus Log Po/w : 3.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.99
Solubility : 0.00365 mg/ml ; 0.0000102 mol/l
Class : Moderately soluble
Log S (Ali) : -3.65
Solubility : 0.0801 mg/ml ; 0.000224 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.03
Solubility : 0.00337 mg/ml ; 0.00000942 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.77

Safety of [ 1124-08-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1124-08-9 ]

* 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 [ 1124-08-9 ]

[ 1124-08-9 ] Synthesis Path-Downstream   1~80

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YieldReaction ConditionsOperation in experiment
81% With potassium metaperiodate; sulfuric acid; iodine; In water; acetic acid; for 24h;Reflux; To a 250 mL round bottom flask equipped with a condenser and a magnetic stirrer 1,4-dimethylbenzene (5.300 g, 50.00 mmol), iodine (10.150 g, 40.0 mmol) potassium periodate (3.900 g, 22.00 mmol), acetic acid (120 mL), sulfuric acid (1 mL) and deionized water (10 mL) were added. The reaction mixture was heated to reflux for 24 hours. After reaction completion, the flask was cooled to room temperature and poured over 300 mL of a saturated sodium sulfite solution. The solid formed was filtered and washed with saturated sodium sulfite solution (5 x 20 mL) and cold ethanol (3 x 20 mL). The pink solid obtained was then recrystallized from cyclohexane. White solid; yield 14.556 g (81%), m.p. 102-104 C (Lit. 102-103 C).6 IR (ATR, cm-1): 3064, 2972, 2908, 1467, 1427, 1041, 979, 877. 1H-NMR (400 MHz, CDCl3) delta(ppm): 2.34 (s, 6H), 7.64 (s, 2H).
Reference: [1]Synlett,1998,p. 286 - 288
[2]Journal of Organic Chemistry,1999,vol. 64,p. 2883 - 2889
[3]European Journal of Organic Chemistry,2012,p. 5935 - 5942,8
[4]Chemical Communications,2019,vol. 55,p. 14054 - 14057
[5]Journal of the American Chemical Society,1995,vol. 117,p. 12593 - 12602
[6]Synlett,2002,p. 598 - 600
[7]Synthetic Communications,2020,vol. 50,p. 1335 - 1352
[8]Journal of the American Chemical Society,2015,vol. 137,p. 413 - 419
[9]Journal of Organic Chemistry,2007,vol. 72,p. 8337 - 8344
[10]Chimia,2010,vol. 64,p. 140 - 144
[11]Journal of the Chemical Society. Perkin transactions I,1992,p. 2005 - 2010
[12]Organic and Biomolecular Chemistry,2011,vol. 9,p. 4507 - 4517
[13]Journal of the American Chemical Society,2017,vol. 139,p. 5164 - 5174
[14]Journal of the American Chemical Society,2008,vol. 130,p. 14354 - 14355
[15]Beilstein Journal of Organic Chemistry,2014,vol. 10,p. 774 - 783
[16]Journal of Chemical Research, Miniprint,1999,p. 2501 - 2517
[17]Bulletin of the Chemical Society of Japan,1989,vol. 62,p. 439 - 443
[18]Synthesis,1980,p. 486 - 487
[19]Journal of Organic Chemistry USSR (English Translation),1981,vol. 17,p. 2320 - 2322
    Zhurnal Organicheskoi Khimii,1981,vol. 17,p. 2598 - 2601
[20]Journal of Materials Chemistry,2012,vol. 22,p. 1180 - 1190
[21]Synthetic Communications,2013,vol. 43,p. 1831 - 1836
[22]Heteroatom Chemistry,2013,vol. 24,p. 361 - 371
[23]ChemCatChem,2018,vol. 10,p. 376 - 380
[24]Journal of the American Chemical Society,2000,vol. 122,p. 5885 - 5886
[25]Russian Chemical Bulletin,2001,vol. 50,p. 2411 - 2415
[26]Gazzetta Chimica Italiana,1941,vol. 71,p. 297,299
[27]Bulletin of the Chemical Society of Japan,1966,vol. 39,p. 128 - 131
[28]Journal of the Indian Chemical Society,1935,vol. 12,p. 343
[29]Advanced Functional Materials,2012,vol. 22,p. 1076 - 1086
[30]Macromolecules,2013,vol. 46,p. 2032 - 2037
[31]Journal of the American Society for Mass Spectrometry,2017,vol. 28,p. 2548 - 2560
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  • 1-(2',5'-dimethylbenzenesulfonyloxy)-1,2-benziodoxol-3(1H)-one [ No CAS ]
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  • 2,5-bis(tert-butoxycarbonyl-methylamino-methyl)-1,4-diiodobenzene [ No CAS ]
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  • {4-[(<i>tert</i>-butoxycarbonyl-methyl-amino)-methyl]-2,5-diethynyl-benzyl}-methyl-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
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  • {4-[(<i>tert</i>-butoxycarbonyl-methyl-amino)-methyl]-2,5-bis-trimethylsilanylethynyl-benzyl}-methyl-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
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  • (4-iodo-2,5-dimethyl-phenyl)-methanol [ No CAS ]
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  • 1,4-Bis-[4-(4-sec-butoxy-phenyl)-buta-1,3-diynyl]-2,5-dimethyl-benzene [ No CAS ]
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  • 1,4-Bis-[4-(4-dodecyloxy-phenyl)-buta-1,3-diynyl]-2,5-dimethyl-benzene [ No CAS ]
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  • C28H46N4(1+)*NO3(1-) [ No CAS ]
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  • 2,5-diethynyl-1,4-bis-(N,N-dioctylcarbamoyl)benzene [ No CAS ]
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  • N,N,N',N'-Tetraoctyl-2,5-bis-trimethylsilanylethynyl-terephthalamide [ No CAS ]
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  • [5'-(2-Oxo-ethyl)-[1,1';4',1'']terphenyl-2'-yl]-acetaldehyde [ No CAS ]
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  • 1,4-bis(3-tert-butylthiostyryl)-2,5-diiodobenzene [ No CAS ]
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  • (E,E)-1,4-bis(3-tert-butylthiostyryl)-2,5-diiodobenzene [ No CAS ]
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  • 1,4-bis(4-tert-butylthiostyryl)-2,5-diiodobenzene [ No CAS ]
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  • (E,E)-1,4-bis(4-tert-butylthiostyryl)-2,5-diiodobenzene [ No CAS ]
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  • 1,4-bis(3-acetylthiostyryl)-2,5-diiodobenzene [ No CAS ]
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  • 1,4-bis(4-acetylthiostyryl)-2,5-diiodobenzene [ No CAS ]
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  • 1,4-bis(3-acetylthiostyryl)-2,5-bis(pyridin-4-ylethynyl)benzene [ No CAS ]
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  • 1,4-bis(4-acetylthiostyryl)-2,5-bis(pyridin-4-ylethynyl)benzene [ No CAS ]
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