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

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Chemical Structure| 1477-19-6
Chemical Structure| 1477-19-6
Structure of 1477-19-6 * Storage: {[proInfo.prStorage]}

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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 ?2

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,
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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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; ;