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[ CAS No. 2144-08-3 ] {[proInfo.proName]}

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Chemical Structure| 2144-08-3
Chemical Structure| 2144-08-3
Structure of 2144-08-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2144-08-3 ]

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Product Details of [ 2144-08-3 ]

CAS No. :2144-08-3 MDL No. :MFCD00003325
Formula : C7H6O4 Boiling Point : -
Linear Structure Formula :- InChI Key :CRPNQSVBEWWHIJ-UHFFFAOYSA-N
M.W : 154.12 Pubchem ID :75064
Synonyms :

Calculated chemistry of [ 2144-08-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 37.9
TPSA : 77.76 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.9
Log Po/w (XLOGP3) : 0.87
Log Po/w (WLOGP) : 0.62
Log Po/w (MLOGP) : -0.41
Log Po/w (SILICOS-IT) : 0.55
Consensus Log Po/w : 0.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.68
Solubility : 3.21 mg/ml ; 0.0208 mol/l
Class : Very soluble
Log S (Ali) : -2.09
Solubility : 1.26 mg/ml ; 0.00819 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.6
Solubility : 38.3 mg/ml ; 0.248 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 2144-08-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2144-08-3 ]

* 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 [ 2144-08-3 ]

[ 2144-08-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 2144-08-3 ]
  • [ 1193-24-4 ]
  • 7,8-dihydroxy-3-coumarincarboxamide [ No CAS ]
  • 2
  • [ 5432-53-1 ]
  • [ 2144-08-3 ]
  • 7,8-dihydroxy-2-(4-dimethylaminostyryl)-1-benzopyrylium hydrogen sulfate [ No CAS ]
YieldReaction ConditionsOperation in experiment
91.6% With sulfuric acid; acetic acid; 7,8-Dihydroxy-2-(4-dimethylaminostyryl)-1-benzopyrylium hydrogen sulfate was prepared from condensation of 2,3,4-trihydroxybenzaldehyde (3 mmol, 0.46 g) with <strong>[5432-53-1]p-dimethylaminostyryl methyl ketone</strong> [9] (3 mmol, 0.57 g). The reagents were dissolved in 8 ml of acetic acid and 2 ml of H2SO4. The reaction mixture was stirred overnight. By the following day ethyl acetate was added and a dark solid precipitated, was filtered off and carefully washed with ethyl acetate and dried yielding 1.12 g of 7,8-dihydroxy-2-(4-dimethylaminostyryl)-1-benzopyrylium hydrogen sulfate (2.75 mmol, 91.6%). 1H NMR (DCl/CD3OD, pD ? 1.0, 400.13 MHz) delta (ppm): 8.84 (1H, d, H4, 3JH4-H3 = 8.6 Hz); 8.55 (1H, d, Hbeta, 3JHbeta-Halpha = 15.6 Hz); 7.99 (2H, d, H2', H6', 3JH2',H6'-H3',H5' = 8.9 Hz); 7.79 (1H, d, H3, 3JH3-H4 = 8.6 Hz); 7.63 (1H, d, H5, 3JH5-H6 = 8.8 Hz); 7.52 (1H, d, Halpha, 3JHalpha-Hbeta = 15.6 Hz); 7.48 (2H, d, H3', H5', 3JH3',H5'-H2',H6' = 8.9 Hz); 7.38 (1H, d, H6, 3JH6-H5 = 8.8 Hz); 3.29 (6H, s, N(CH3)2. 13C NMR (DCl/CD3OD, pD ? 1.0) delta (ppm): 171.89; 157.75; 153.16 (C4); 151.07; 150.66; 149.71 (Cbeta); 147.48; 134.41; 134.02 (C2', C6'); 124.02 (C5); 120.86; 120.60 (C6); 119.5 (C3', C5'); 116.86 (C3); 44.53 . MS-MALDI/TOF+: calcd for C16H13O2+: 308.13 (100%); found: 308.07 [M]+ (100%).
  • 3
  • [ 6964-21-2 ]
  • [ 2144-08-3 ]
  • [ 108-24-7 ]
  • [ 161942-77-4 ]
YieldReaction ConditionsOperation in experiment
83% With potassium acetate; for 16h;Reflux; Inert atmosphere; General procedure: Compounds were synthesized under anhydrous conditions, using a material previously dried at 60 C for at least 12 h and at 300 C for a few minutes immediately before use. A solution containing anhydrous CH3CO2K (2.94 mmol), the corresponding thiophenylacetic acid (1.67 mmol) and the corresponding hydroxysalicylaldehyde (1.67 mmol), in Ac2O (1.2 mL), was refluxed for 16 h. The reaction mixture was cooled, neutralized with 10% aqueous NaHCO3, and extracted with EtOAc (3 × 30 mL). The organic layers were combined, washed with water, dried over anhydrous Na2SO4 and the solvent was evaporated under reduced pressure. The product was purified by recrystallization in EtOH and dried in vacuum to afford the desired compound [26,27].
  • 4
  • [ 2144-08-3 ]
  • [ 7474-78-4 ]
  • 2-(2,3,4-trihydroxyphenyl)-1H-benzimidazole-5-sulfonic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium metabisulfite; In ethanol; water; for 24h;Reflux; General procedure: To a solution of the appropriate 3,4-diaminobenzene derivative (1ad)(2 mmol) in ethanol (15 mL) 2.85 N aqueous solution of sodium metabisulphite (1.6 mL) and the appropriate substituted arylaldehyde(2 mmol) were added. The reaction mixture was heated at reflux for 24 h. The solvent was then evaporated under reduced pressure. The residue was added with HCl 1 N (10 mL), the formed precipitate was filtered off, washed with water (3×10 mL) and purified by crystallization from the adequate solvent to give the title compounds.Following the general procedure benzimidazoles 3 [19], 4 [20], 5 [21],7 [24], 6, 32 and 33 [15] were prepared and their analytical and spectral data are in agreement with those reported in literature.
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Technical Information

? Acidity of Phenols ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Electrophilic Substitution of the Phenol Aromatic Ring ? Etherification Reaction of Phenolic Hydroxyl Group ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? Grignard Reaction ? Halogenation of Phenols ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Knoevenagel Condensation ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Oxidation of Phenols ? Passerini Reaction ? Paternò-Büchi Reaction ? Pechmann Coumarin Synthesis ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reformatsky Reaction ? Reimer-Tiemann Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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