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[ CAS No. 495-78-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 495-78-3
Chemical Structure| 495-78-3
Structure of 495-78-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 495-78-3 ]

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Product Details of [ 495-78-3 ]

CAS No. :495-78-3 MDL No. :MFCD00014026
Formula : C9H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :CJBDUOMQLFKVQC-UHFFFAOYSA-N
M.W : 166.17 Pubchem ID :873
Synonyms :
3-(2-Hydroxyphenyl)propionic acid;Melilotate;2-hydroxybenzenepropanoic acid
Chemical Name :3-(2-Hydroxyphenyl)propanoic acid

Calculated chemistry of [ 495-78-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.82
TPSA : 57.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 1.41
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 1.4
Consensus Log Po/w : 1.35

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.94
Solubility : 1.89 mg/ml ; 0.0114 mol/l
Class : Very soluble
Log S (Ali) : -2.24
Solubility : 0.949 mg/ml ; 0.00571 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.0
Solubility : 1.67 mg/ml ; 0.0101 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 495-78-3 ]

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 [ 495-78-3 ]

* 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 [ 495-78-3 ]

[ 495-78-3 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 614-60-8 ]
  • [ 495-78-3 ]
YieldReaction ConditionsOperation in experiment
96% With hydrogen; potassium hydroxide; In water; at 20℃; under 760.051 Torr; for 1h;Green chemistry; General procedure: 1.0 mmol, 0.148 g), catalyst BPPd(0)Si (5 mol%, 0.0836 g), andKOH (1.0 equiv., 5 mL 0.2 M solution) were added to the reactionflask under hydrogen gas (1 atm). The reaction mixture was stirredat room temperature for 30 min followed by catalyst filtration andwashing with 10 mL of water and ethyl acetate. The pH was adjusted to 2e3 using 1 N HCl. The organic phase was collectedafter solvent extraction from ethyl acetate and dried over MgSO4and in vacuo. The product was purified by silica-gel column chromatographyand analyzed by 1H NMR spectroscopy.
  • 2
  • [ 495-78-3 ]
  • [ 64-17-5 ]
  • [ 20921-04-4 ]
  • 3
  • [ 495-78-3 ]
  • [ 305-80-6 ]
  • 3-[2-hydroxy-5-(4-sulfo-phenylazo)-phenyl]-propionic acid [ No CAS ]
  • 4
  • [ 495-78-3 ]
  • [ 100-34-5 ]
  • [ 78027-95-9 ]
  • 3-(2-hydroxy-3,5-bis-phenylazo-phenyl)-propionic acid [ No CAS ]
  • 5
  • [ 495-78-3 ]
  • [ 100-34-5 ]
  • 3-(2-hydroxy-3,5-bis-phenylazo-phenyl)-propionic acid [ No CAS ]
  • 8
  • [ 495-78-3 ]
  • 3-(2-hydroxy-3,5-dinitro-phenyl)-propionic acid [ No CAS ]
  • 10
  • [ 1643-28-3 ]
  • furan-2,3,5(4H)-trione pyridine (1:1) [ No CAS ]
  • [ 495-78-3 ]
  • 11
  • [ 1643-28-3 ]
  • [ 495-78-3 ]
  • 12
  • [ 59577-13-8 ]
  • [ 495-78-3 ]
  • 14
  • [ 91-64-5 ]
  • [ 495-78-3 ]
YieldReaction ConditionsOperation in experiment
30%Chromat. With Glomerella cingulata NBRC 5952; In water; dimethyl sulfoxide; at 27℃; for 168h;Culture medium; Microbiological reaction; Enzymatic reaction; Precultured G. cingulata (5 mL) was transferred into a 500 mL Erlenmeyer flask containing 300 mL of medium. Cultivation was carried out at 27 C with stirring (ca. 120 rpm) for 3 days. After the growth of G. cingulata, 50 mg of 1 in 1.0 mL of dimethyl sulfoxide (DMSO) was added into the medium and cultivated for an additional 7 days, together with two controls, which contained either mycelia with medium or substrate dissolved in DMSO with medium. No metabolic product was observed in two controls. After the fermentation, the culture medium and mycelia were separated by filtration. The medium was saturated with NaCl and extracted with EtOAc. The mycelia were also extracted with EtOAc. Each EtOAc extract was combined, the solvent was evaporated, and a crude extract (423 mg) was obtained. The extract was distributed between 5% NaHCO3 aq and EtOAc, and EtOAc phase was evaporated to give a neutral fraction (159 mg). No metabolite was detected by TLC and HPLC. The alkali phase was acidified to pH 3 with 1 N HCl and distributed between water and EtOAc. The EtOAc phase was evaporated, and the acidic fraction (264 mg) was obtained. Metabolites were detected from both fractions by TLC and HPLC, respectively. The acidic fraction was dissolved in acetone (5 mL), and CH2N2 (1 mL) was added to the fraction. The solution was evaporated, and the methylation fraction was obtained. The methylation fraction was subjected to silica-gel column chromatography (CC) (silica gel 60, 230-400 mesh, Merck) with a n-hexane-Et2O gradient (9:1 to 1:4) to yield compound 2a (25 mg). Compound 2a (13 mg) was dissolved in MeOH (1 mL), 1% NaOH (2 mL) added to the solution, and the solution was refluxed for 30 min. The solution was acidified to pH 3 with 1 N HCl and distributed between EtOAc and water. The EtOAc phase was evaporated to give 2 (9 mg, Rt=6.6 min).
  • 15
  • [ 119-84-6 ]
  • [ 495-78-3 ]
YieldReaction ConditionsOperation in experiment
75% With octadecyltriethoxysilane-treated high-silica Hbeta-20 zeolite; In water; at 130℃; for 24h; General procedure: The heterogeneous catalysts, stored under ambient conditions,were used for catalytic reactions without any pretreatment. Typically,ester (1 mmol), 1 mL H2O and 10 mg of catalysts and a magneticstarter bar were added to a reaction vessel (Pyrex pressuretube, 13 mL), and the mixture was heated at 130 C under air withstirring at 300 rpm. For the catalytic tests in Table 1 and kineticstudy, conversions and yields were determined by GC-FID usingn-dodecane as an internal standard as follows. After completionof the reaction, acetone (7 mL) was added to the mixture, andthe catalyst was separated by centrifugation. Then, n-dodecane(0.2 mmol) was added to the reaction mixture, and the mixturewas analyzed by GC-FID and GC-MS. The GC-FID sensitivities ofthe products were determined using commercial carboxylic acidsor the isolated products after the reaction. For some of the productsin Tables 2 and 3, we determined isolated yields of the carboxylicacids as follows. After the filtration of the catalyst, followed bywashing the catalyst with acetone (6 mL), and by evaporation,the product was isolated by column chromatography using silicagel 60 (spherical, 63-210 mum, Kanto Chemical Co. Ltd.) with hexane/ethyl acetate (60/40-80/20) as the eluting solvent, followedby analyses by 1H NMR, 13C NMR and GC-MS equipped with thesame column as GC-FID.
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