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Chemistry
Heterocyclic Building Blocks
Benzofurans
benzofuran-3-yl(phenyl)methanone
Benzarone
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Benzofurans
Aryls Alcohols Ketones Alkyls Benzene Compounds
benzofuran-3-yl(phenyl)methanone
ethyl hydroxyphenyl

[ CAS No. 1477-19-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1477-19-6
Chemical Structure| 1477-19-6
Structure of 1477-19-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1477-19-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1477-19-6 ]

SDS Specification
Alternatived Products of [ 1477-19-6 ]
Product Citations

Product Details of [ 1477-19-6 ]

CAS No. :1477-19-6 MDL No. :MFCD00867417
Formula : C17H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :RFRXIWQYSOIBDI-UHFFFAOYSA-N
M.W : 266.29 Pubchem ID :255968
Synonyms :
Fragivix;L 2197;Venagil;Vasoc;Benzarona;Benzaronum;NSC 82134
Chemical Name :(2-Ethylbenzofuran-3-yl)(4-hydroxyphenyl)methanone

Calculated chemistry of [ 1477-19-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 77.88
TPSA : 50.44 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 4.27
Log Po/w (WLOGP) : 3.93
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 4.21
Consensus Log Po/w : 3.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.54
Solubility : 0.00771 mg/ml ; 0.000029 mol/l
Class : Moderately soluble
Log S (Ali) : -5.04
Solubility : 0.00242 mg/ml ; 0.00000909 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.97
Solubility : 0.000285 mg/ml ; 0.00000107 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.04

Safety of [ 1477-19-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P273-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H413 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1477-19-6 ]

* 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 [ 1477-19-6 ]

[ 1477-19-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1477-19-6 ]
  • [ 3562-84-3 ]
YieldReaction ConditionsOperation in experiment
35% for 0.25 h; In a RBF/SB (50 mL), hydroxy-benzofuran (13; 318 mg; 1.19 mmol) was diluted with AA (20 mL) and then Br2 (138 μ) was added. After 15 min, the mixture was quenched with H20 (35 mL) and extracted with EtOAc (3 x 70 mL). The organic phase was washed NaCl aq (2 x 50 mL) and dried (MgS04), filtered, concentrated under reduced pressure, and purified via Si02 chromatography (3:1 ; Hex:EtOAc) to give 7 as a light red solid (176 mg; 0.469 mmol; 35percent yield). 1H-NMR (400 MHz) DMSO-d6: 10.2 (bs, 1H; exchangeable in D20), 7.91 (s, 2H), 7.66-7.64 (d, 1H), 7.43-7.41 (d, 1H), 7.36-7.33 (t, 1H), 7.29-7.27 (d, 1H), 2.83-2.77 (q, 2H), 1.28-1.24 (t, 3H); 13C-NMR (100 MHz) DMSO-d6: 187.5, 165.8, 156.1, 153.5, 133.7,132.3, 126.9, 125.2, 124.3, 121.2, 1 15.6, 1 12.2, 1 11.7, 21.84, 12.4. LC/MS-MS: 424.9 -> 278.8 m/z; GS1 and GS2 at 20, DP = 96, CE = 37, CXP = 16, tR = 4.65 min.
Reference： [1] Journal of Organic Chemistry, 2019,
[2] Journal of Medicinal Chemistry, 2011, vol. 54, # 8, p. 2701 - 2713
[3] Patent: WO2012/48058, 2012, A2, . Location in patent: Page/Page column 15
[4] Journal of the Chemical Society, 1957, p. 625,627
[5] Patent: US5266711, 1993, A,
  • 2
  • [ 1477-19-6 ]
  • [ 68-90-6 ]
  • [ 3562-84-3 ]
Reference： [1] Patent: US4766223, 1988, A,

Tags: 1477-19-6 synthesis path| 1477-19-6 SDS| 1477-19-6 COA| 1477-19-6 purity| 1477-19-6 application| 1477-19-6 NMR| 1477-19-6 COA| 1477-19-6 structure

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Isomers
Categories
Chemistry
Heterocyclic Building Blocks
Benzofurans
benzofuran-3-yl(phenyl)methanone
Chemistry
Organic Building Blocks
Alkyls
ethyl
Chemistry
Organic Building Blocks
Benzene Compounds
hydroxyphenyl
Chemistry
Organic Building Blocks
Alcohols
Chemistry
Organic Building Blocks
Aryls
Chemistry
Organic Building Blocks
Ketones

Technical Information

• Appel Reaction • Baeyer-Villiger Oxidation • Barbier Coupling Reaction • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Bucherer-Bergs Reaction • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chugaev Reaction • Clemmensen Reduction • Corey-Bakshi-Shibata (CBS) Reduction • Corey-Chaykovsky Reaction • Corey-Kim Oxidation • Dess-Martin Oxidation • Fischer Indole Synthesis • Friedel-Crafts Reaction • Grignard Reaction • Henry Nitroaldol Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Jones Oxidation • Lawesson's Reagent • Leuckart-Wallach Reaction • Martin's Sulfurane Dehydrating Reagent • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mitsunobu Reaction • Moffatt Oxidation • Oxidation of Alcohols by DMSO • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Peterson Olefination • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Alcohols • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Prins Reaction • Reactions of Alcohols • Reactions of Aldehydes and Ketones • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions with Organometallic Reagents • Reformatsky Reaction • Ritter Reaction • Robinson Annulation • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Sharpless Olefin Synthesis • Specialized Acylation Reagents-Ketenes • Stobbe Condensation • Swern Oxidation • Tebbe Olefination • Ugi Reaction • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction
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; ;