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[ CAS No. 60770-67-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 60770-67-4
Chemical Structure| 60770-67-4
Structure of 60770-67-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 60770-67-4 ]

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Product Details of [ 60770-67-4 ]

CAS No. :60770-67-4 MDL No. :MFCD12406296
Formula : C8H5IO Boiling Point : -
Linear Structure Formula :- InChI Key :LNRVLSJOGUTLDU-UHFFFAOYSA-N
M.W : 244.03 Pubchem ID :10083161
Synonyms :

Calculated chemistry of [ 60770-67-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.93
TPSA : 13.14 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) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 3.04
Log Po/w (MLOGP) : 2.46
Log Po/w (SILICOS-IT) : 3.41
Consensus Log Po/w : 2.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.89
Solubility : 0.0314 mg/ml ; 0.000129 mol/l
Class : Soluble
Log S (Ali) : -2.91
Solubility : 0.301 mg/ml ; 0.00123 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.24
Solubility : 0.0139 mg/ml ; 0.0000571 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.9

Safety of [ 60770-67-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 60770-67-4 ]

* 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 [ 60770-67-4 ]

[ 60770-67-4 ] Synthesis Path-Downstream   1~29

YieldReaction ConditionsOperation in experiment
Entspr. 3-Hydroxy-2,3-dihydroverb. (IVl), HCl/EtOH, Δ;
  • 2
  • [ 60770-67-4 ]
  • [ 1012059-50-5 ]
  • [ 1061316-74-2 ]
YieldReaction ConditionsOperation in experiment
31% With sodium t-butanolate In N,N-dimethyl-formamide at 110℃; for 24h; 7.a Step 7a. 2-(Benzofuran-5-ylthio)-1-(4-methoxybenzyl)-1H-imidazo[4,5-c]pyridin-4-amine (Compound 0205-10) A mixture of compound 0204 (1.0 g, 3.5 mmol), 5-iodobenzofuran (1.2 g, 4.92 mmol), neocuproine hydrate (73 mg, 0.35 mmol), CuI (67 mg, 0.35 mmol) and NaO-t-Bu (403 mg, 4.2 mmol) in anhydrous DMF (20 mL) was stirred for 24 h at 110° C. (oil bath) under nitrogen atmosphere. The solvent was removed under high vacuum and the crude purified by column chromatography on silica gel (CH2Cl2/MeOH=50/1) to give the title compound 0205-10 as a yellow solid (0.44 g, 31%): LCMS: 403 [M+1]+.
  • 3
  • [ 60770-67-4 ]
  • C13H20N2O [ No CAS ]
  • C21H24N2O2 [ No CAS ]
  • C21H24N2O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine In tetrahydrofuran at 25℃; for 2h;
  • 4
  • [ 60770-67-4 ]
  • tert-butyl 2-(benzofuran-5-ylsulfonyl)acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: catacxium A; 1,4-diazabicyclo [2.2.2] octane-1,4-diium-1,4-disulfinate; palladium diacetate / isopropyl alcohol / 16 h / 75 °C / Inert atmosphere; Schlenk technique; Sealed tube 2: N,N-dimethyl-formamide / 20 °C / Inert atmosphere; Schlenk technique
  • 5
  • [ 60770-67-4 ]
  • [ 121-44-8 ]
  • C8H6O3S*C6H15N [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 1,4-diazabicyclo [2.2.2] octane-1,4-diium-1,4-disulfinate; palladium diacetate; catacxium A In isopropyl alcohol at 75℃; for 16h; Inert atmosphere; Schlenk technique; Sealed tube;
  • 6
  • [ 60770-67-4 ]
  • C9H6F2OS [ No CAS ]
YieldReaction ConditionsOperation in experiment
97% With 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; bis(dibenzylideneacetone)-palladium(0) In toluene at 50℃; for 12h;
  • 7
  • [ 60770-67-4 ]
  • [ 150-76-5 ]
  • 5-(4-methoxyphenoxy)benzofuran [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With potassium phosphate; copper(l) iodide; N-(2-phenylphenyl)-N′-benzyl oxalamide In acetonitrile at 90℃; for 24h; Schlenk technique; Inert atmosphere; Sealed tube;
  • 8
  • [ 60770-67-4 ]
  • C20H27ClN2O4 [ No CAS ]
  • cis-di-tert-butyl 3a-(benzofuran-5-yl)-2,3,3a,8a-tetrahydropyrrolo[2,3-b]indole-1,8-dicarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With 3-Fluoropyridine; bis(acetylacetonate)nickel(II); lithium chloride; magnesium chloride; zinc In N,N-dimethyl-formamide at 25℃; for 12h; Inert atmosphere; Schlenk technique;
  • 9
  • [ 60770-67-4 ]
  • C20H17BrO2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine / 16 h / 20 °C / Inert atmosphere 2: trifluorormethanesulfonic acid; tetrabutylammomium bromide / chloroform / 1 h / 0 °C / Molecular sieve; Inert atmosphere; Sealed tube
  • 10
  • [ 60770-67-4 ]
  • C20H18O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine / 16 h / 20 °C / Inert atmosphere 2: trifluorormethanesulfonic acid; tetrabutylammomium bromide / chloroform / 1 h / 0 °C / Molecular sieve; Inert atmosphere; Sealed tube 3: bis(trifluoromethanesulfonyl)amide; 1,1,1,3',3',3'-hexafluoro-propanol; water / 0.12 h / 0 °C / Inert atmosphere
  • 11
  • [ 60770-67-4 ]
  • [ 5390-04-5 ]
  • C13H12O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
30% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine at 20℃; for 16h; Inert atmosphere;
  • 12
  • [ 60770-67-4 ]
  • Methyl 2-<(methoxallyl)oxy>acetate [ No CAS ]
  • methyl 2-(benzofuran-5-yl)propanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% With pyridine; nickel(II) iodide; 4,5-dihydro-2-(pyridin-2-yl)-1H-imidazole; magnesium chloride; zinc In N,N-dimethyl acetamide at 20℃; for 12h; Schlenk technique; Inert atmosphere;
  • 13
  • [ 60770-67-4 ]
  • [ 15600-32-5 ]
  • 5-(1-phenylethyl)benzofuran [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% With (1,2-dimethoxyethane)dichloronickel(II); 4,4'-Dimethoxy-2,2'-bipyridin; magnesium bromide; zinc In N,N-dimethyl acetamide at 40℃; for 12h; Schlenk technique; Inert atmosphere;
  • 14
  • [ 60770-67-4 ]
  • [ 501-53-1 ]
  • [ 939050-19-8 ]
YieldReaction ConditionsOperation in experiment
92% With bis(acetylacetonate)nickel(II); 4,4'-Dimethoxy-2,2'-bipyridin; magnesium bromide; zinc In N,N-dimethyl acetamide at 40℃; for 12h; Schlenk technique; Inert atmosphere;
  • 15
  • 1-(2,2-diethoxyethoxy)-4-iodobenzene [ No CAS ]
  • [ 60770-67-4 ]
YieldReaction ConditionsOperation in experiment
With polyphosphoric acid In toluene for 12h; Reflux; Inert atmosphere;
  • 16
  • [ 540-38-5 ]
  • [ 60770-67-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 24 h / Reflux; Inert atmosphere 2: polyphosphoric acid / toluene / 12 h / Reflux; Inert atmosphere
  • 17
  • [ 67-56-1 ]
  • [ 60770-67-4 ]
  • [ 1373758-54-3 ]
  • methyl 2-(5-iodobenzofuran-2-yl)-4-methylbenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% With potassium fluoride; palladium diacetate; copper(II) bis(trifluoromethanesulfonate) Schlenk technique; Inert atmosphere; Reflux;
  • 18
  • [ 60770-67-4 ]
  • 2,2‐difluoro‐2‐(triphenylphosphonio)acetate [ No CAS ]
  • [ 79002-39-4 ]
YieldReaction ConditionsOperation in experiment
50% With copper nitrate hemi(pentahydrate); 4,4'-bis(carbomethoxy)-2,2'-bipyridine; sodium amide; In N,N-dimethyl-formamide; at 130℃; for 20h; General procedure: Under air atmosphere, a reaction tube was charged with aryl iodides (0.5 mmol), Ph3P+CF2CO2- (268 mg, 0.75 mmol, 1.5equiv), L4 (6.3 mg, 5 mol %), Cu (NO3)2·2.5H2O (143 mg, 0.65 mmol, 1.3 equiv), NaNH2 (39 mg, 1.0 mmol, 2.0 equiv) and dry DMF (4 mL). The resulting mixture was stirred at 130C for 15 h. After being cooled to room temperature, the mixture was filtered through a pad of Celite. The solid was washed with DCM, and the combined organic phase was washed with water (15 mL × 3). The organic layer was further washed with saturated sodium sulfite and saturated brine, and then dried with sodium sulfate. After the solvent was removed by concentration under vacuum, the residue was subjected to flash column chromatography to afford the final product.
  • 19
  • [ 60770-67-4 ]
  • methyl 3-(benzofuran-5-yl)-2-(diphenylphosphaneyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acrylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate; bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide / 1,2-dimethoxyethane / 12 h / 70 °C / Inert atmosphere; Schlenk technique 2: tributylphosphine / dichloromethane / 2 h / 40 °C / Inert atmosphere; Schlenk technique; Sealed tube
  • 20
  • [ 60770-67-4 ]
  • [ 922-67-8 ]
  • methyl 3-(benzofuran-5-yl)propiolate [ No CAS ]
YieldReaction ConditionsOperation in experiment
51% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; potassium carbonate In 1,2-dimethoxyethane at 70℃; for 12h; Inert atmosphere; Schlenk technique;
  • 21
  • [ 14371-10-9 ]
  • [ 67-56-1 ]
  • [ 60770-67-4 ]
  • methyl 3-(benzofuran-5-yl)-3-phenylpropanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% With 2,2':6,2''-terpyridine; tris-(dibenzylideneacetone)dipalladium(0); potassium <i>tert</i>-butylate; 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride In tetrahydrofuran at 25℃; for 12h; Inert atmosphere; Sealed tube;
  • 22
  • [ 60770-67-4 ]
  • [ 768-56-9 ]
  • 5-(1-phenylbutyl)benzofuran [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With dimethylsulfide borane complex; (6,6’-dimethyl-2,2'-bipyridine)nickel(II) dibromide; lithium methanolate In N,N-dimethyl acetamide at -19℃; for 12h; Inert atmosphere; Sealed tube; Glovebox; regioselective reaction;
  • 23
  • [ 118-72-9 ]
  • [ 60770-67-4 ]
  • C16H14OS [ No CAS ]
YieldReaction ConditionsOperation in experiment
With copper(l) iodide; potassium carbonate In 1-methyl-pyrrolidin-2-one at 100℃; for 16h; Inert atmosphere;
  • 24
  • [ 60770-67-4 ]
  • 5-((2,6-dimethylphenyl)sulfinyl)benzofuran [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: potassium carbonate; copper(l) iodide / 1-methyl-pyrrolidin-2-one / 16 h / 100 °C / Inert atmosphere 2: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 12 h / 20 °C / Inert atmosphere; Cooling with ice
  • 25
  • [ 60770-67-4 ]
  • 2-(benzofuran-5-yl)-5,5-dimethyl-1,3,2-dioxaborinane [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: potassium carbonate; copper(l) iodide / 1-methyl-pyrrolidin-2-one / 16 h / 100 °C / Inert atmosphere 2: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 12 h / 20 °C / Inert atmosphere; Cooling with ice 3: bis(1,5-cyclooctadiene)nickel (0); C15H24N2*H(1+)*BF4(1-); sodium t-butanolate / 1,4-dioxane / 20 h / 110 °C / Inert atmosphere; Glovebox
  • 26
  • [ 90721-27-0 ]
  • [ 60770-67-4 ]
YieldReaction ConditionsOperation in experiment
71% With tris-(dibenzylideneacetone)dipalladium(0); 1-iodo-butane; N,N,N',N'-tetramethyl-1,8-diaminonaphthalene; chloro-N,N,N',N'-bis(tetramethylene)formamidinium hexafluorophosphate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene In toluene at 120℃; for 16h; Sealed tube; Inert atmosphere;
  • 27
  • [ 60770-67-4 ]
  • [ 77758-51-1 ]
  • methyl 6-(benzofuran-5-yl)hex-5-ynoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine In N,N-dimethyl-formamide for 16h; Inert atmosphere; Schlenk technique;
  • 28
  • [ 23145-07-5 ]
  • [ 60770-67-4 ]
  • 29
  • [ 60770-67-4 ]
  • methyl (Z)-6-(benzofuran-5-yl)-6-chlorohex-5-enoate [ No CAS ]
  • methyl (E)-6-(benzofuran-5-yl)-6-chlorohex-5-enoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine / N,N-dimethyl-formamide / 16 h / Inert atmosphere; Schlenk technique 2: tris(pentafluorophenyl)borate; 4,6,6-trichloro-1-methylbicyclo[3.1.0]hexane / chlorobenzene / 110 h / 140 °C / Glovebox; Inert atmosphere; Schlenk technique
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