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[ CAS No. 1201-38-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1201-38-3
Chemical Structure| 1201-38-3
Structure of 1201-38-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1201-38-3 ]

Related Doc. of [ 1201-38-3 ]

Alternatived Products of [ 1201-38-3 ]
Product Citations

Product Details of [ 1201-38-3 ]

CAS No. :1201-38-3 MDL No. :MFCD00008728
Formula : C10H12O3 Boiling Point : -
Linear Structure Formula :(CH3O)2C6H3COCH3 InChI Key :FAXUIYJKGGUCBO-UHFFFAOYSA-N
M.W : 180.20 Pubchem ID :70991
Synonyms :

Calculated chemistry of [ 1201-38-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.62
TPSA : 35.53 ?2

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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 1.91
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 2.19
Consensus Log Po/w : 1.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.27
Solubility : 0.962 mg/ml ; 0.00534 mol/l
Class : Soluble
Log S (Ali) : -2.23
Solubility : 1.07 mg/ml ; 0.00592 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.99
Solubility : 0.186 mg/ml ; 0.00103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 1201-38-3 ]

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 [ 1201-38-3 ]

* 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 [ 1201-38-3 ]

[ 1201-38-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 4565-31-5 ]
  • [ 1201-38-3 ]
  • [ 1225051-43-3 ]
YieldReaction ConditionsOperation in experiment
59.1% 20. Preparation of compound 18 (3-(3-thiophene)carboxyl-1-(2,5-dimethoxyphenyl)prop-2-en-1-one); 2,5-Dimethoxyacetophenone (450.0 mg, 2.5 mmol) and <strong>[4565-31-5]5-formyl-2-thiophenecarboxylic acid</strong> (390.4 mg, 2.5 mmol) were dissolved in MeOH (50 mL), and added 8percent KOH in H2O (50 mL). The reaction mixture was stirred at room temperature for 72 hours and neutralized with 10percent HCl solution (100 mL) to form yellow precipitate. The yellow precipitate was filtered and washed with appropriate amount of water. The crude product was purified by chromatography using EtOAc/n-hexane (2:1), and crystallized with EtOAc to afford compound 18 (469.6 mg, 59.1percent) as a yellow solid. The reaction formula of compound 18 (Formula II) was listed as follows. The properties of compound 18 were listed as follows. 1H NMR (CD3OD): delta 3.80 (3H, s, OCH3), 3.90 (3H, s, OCH3), 7.12 (1H, m, H-3'), 7.14 (1H, m, H-4'), 7.15 (1H, m, H-6'), 7.40 (1H, d, J=15.6 Hz, H-alpha), 7.42 (1H, d, J=3.2 Hz, H-5), 7.70 (1H, d, 15.6 Hz, H-beta), 7.71 (1H, d, J=3.2 Hz, H-4). 13C NMR (CD3OD): delta 56.2 (OCH3), 56.9 (OCH3), 114.8 (C-6'), 115.5 (C-3'), 120.7 (C-4'), 129.1 (C-alpha), 132.8 (C-5), 135.1 (C-4), 135.8 (C-beta), 147.5 (C-1), 154.3 (C-5'), 155.2 (C-2'), 193.2 (CO). ESIMS: m/z 319 [M+H]+. Anal. Calcd for C16H14O5S: C, 60.37; H, 4.43; S, 10.07. Found: C, 60.09; H, 4.42; S, 10.27.
  • 2
  • [ 31825-29-3 ]
  • [ 1201-38-3 ]
  • C23H28N2O4 [ No CAS ]
  • 3
  • [ 31825-29-3 ]
  • [ 1201-38-3 ]
  • C21H24O4 [ No CAS ]
  • 4
  • [ 1201-38-3 ]
  • [ 17823-69-7 ]
  • [ 1482517-97-4 ]
  • 5
  • [ 1201-38-3 ]
  • [ 17823-69-7 ]
  • C16H18N2O3S [ No CAS ]
  • [ 1482518-56-8 ]
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Technical Information

? Acidity of Phenols ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky 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 ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Nomenclature of Ethers ? Oxidation of Phenols ? Passerini Reaction ? Paternò-Büchi Reaction ? Pechmann Coumarin Synthesis ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Ethers ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Ethers ? Reformatsky Reaction ? Reimer-Tiemann Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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