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[ CAS No. 19438-10-9 ] {[proInfo.proName]}

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Chemical Structure| 19438-10-9
Chemical Structure| 19438-10-9
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Product Details of [ 19438-10-9 ]

CAS No. :19438-10-9 MDL No. :MFCD00002295
Formula : C8H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :YKUCHDXIBAQWSF-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :88068
Synonyms :
Chemical Name :Methyl 3-Hydroxybenzoate

Calculated chemistry of [ 19438-10-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.74
TPSA : 46.53 ?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) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 1.18
Log Po/w (MLOGP) : 1.32
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.25
Solubility : 0.864 mg/ml ; 0.00568 mol/l
Class : Soluble
Log S (Ali) : -2.49
Solubility : 0.493 mg/ml ; 0.00324 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.88
Solubility : 2.0 mg/ml ; 0.0132 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 19438-10-9 ]

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 [ 19438-10-9 ]

* 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 [ 19438-10-9 ]

[ 19438-10-9 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 19438-10-9 ]
  • [ 3101-60-8 ]
  • [ 60377-17-5 ]
  • 2
  • [ 19438-10-9 ]
  • [ 350-46-9 ]
  • [ 212189-48-5 ]
  • 3
  • [ 19438-10-9 ]
  • [ 63558-65-6 ]
  • 3-(5-iodo-pyrimidin-4-yloxy)-benzoic acid methyl ester [ No CAS ]
  • 4
  • [ 50995-48-7 ]
  • [ 19438-10-9 ]
  • [ 10387-40-3 ]
  • [ 443919-49-1 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In ethyl acetate; N,N-dimethyl-formamide; Methyl 3-(4-acetylthio-1-methoxycarbonyl-butoxy)-benzoate XV To a solution of <strong>[50995-48-7]methyl 2,5-dibromopentanoate</strong> XIII (22.00 g, 80.3 mmol) and methyl 3-hydroxybenzoate XIV (10.18 g, 66.9 mmol) in DMF (80 mL) was added K2CO3 (12.94 g, 93.7 mmol) at room temperature. The mixture was stirred at room temperature under N2 for 12 hours, then heated at 70° C. for 1 hour. Potassium thioacetate (22.93 g, 200.8 mmol) was added to the mixture, which was heated at 70° C. for 2 hours. The mixture was allowed to cool to room temperature and was diluted with EtOAc (1000 mL). The mixture was washed with H2O (3*300 mL) and brine (2*300 mL). The organic layer was dried over MgSO4, filtered and concentrated. The crude product was purified by flash chromatography (gradient elution: 10percent to 20percent EtOAc/hexanes) to afford methyl 3-(4-acetylthio-1-methoxycarbonyl-butoxy)-benzoate XV (8.40 g, 24.7 mmol, 37percent) as a yellow oil: Rf 0.26 (hexanes/EtOAc, 4:1): 1H NMR (CDCl3) delta1.73-1.88 (m, 2H), 2.01-2.08 (m, 2H), 2.32 (s, 3H), 2.93 (t, J=7.2 Hz, 2H), 3.75 (s, 3H), 3.89 (s, 3H), 4.69 (t, J=6.2 Hz, 1H), 7.07 (dm, J=8.0 Hz, 1H), 7.33 (t, J=7.9 Hz, 1H) 7.50 (m, 1H), 7.65 (dm, J=7.7 Hz, 1H); 13C NMR (CDCl3) delta25.3, 28.3, 30.5, 31.4, 52.1, 52.2, 75.8, 115.4, 120.0, 122.8, 129.5, 131.4, 157.5, 166.4, 171.3, 195.4.
With potassium carbonate; In ethyl acetate; N,N-dimethyl-formamide; Methyl 3-(4-acetylthio-1-methoxycarbonyl-butoxy)-benzoate XV To a solution of <strong>[50995-48-7]methyl 2,5-dibromopentanoate</strong> XIII (22.00 g, 80.3 mmol) and methyl 3-hydroxybenzoate XIV (10.18 g, 66.9 mmol) in DMF (80 mL) was added K2CO3 (12.94 g, 93.7 mmol) at room temperature. The mixture was stirred at room temperature under N2 for 12 hours, then heated at 70° C. for 1 h. Potassium thioacetate (22.93 g, 200.8 mmol) was added to the mixture, which was heated at 70° C. for 2 hours. The mixture was allowed to cool to room temperature and was diluted with EtOAc (1000 mL). The mixture was washed with H2O (3*300 mL) and brine (2*300 mL). The organic layer was dried over MgSO4, filtered and concentrated. The crude product was purified by flash chromatography (gradient elution: 10percent to 20percent EtOAc/hexanes) to afford methyl 3-(4-acetylthio-1-methoxycarbonyl-butoxy)-benzoate XV (8.40 g, 24.7 mmol, 37percent) as a yellow oil: Rf 0.26 (hexanes/EtOAc, 4:1): 1H NMR (CDCl3) delta1.73-1.88 (m, 2H), 2.01-2.08 (m, 2H), 2.32 (s, 3H), 2.93 (t, J=7.2 Hz, 2H), 3.75 (s, 3H), 3.89 (s, 3H), 4.69 (t, J=6.2 Hz, 1H), 7.07 (dm, J=8.0 Hz, 1H), 7.33 (t, J=7.9 Hz, 1H), 7.50 (m, 1H), 7.65 (dm, J=7.7 Hz, 1H); 13C NMR (CDCl3) delta25.3, 28.3, 30.5, 31.4, 52.1, 52.2, 75.8, 115.4, 120.0, 122.8, 129.5, 131.4, 157.5, 166.4, 171.3, 195.4.
  • 5
  • [ 58929-72-9 ]
  • [ 19438-10-9 ]
  • [ 534-17-8 ]
  • methyl 3-(2-methoxyethoxy)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
In N-methyl-acetamide; dichloromethane; Method K 3-(2-Methoxy-ethoxy)-benzoic acid methyl ester To a solution of methyl 3-hydroxybenzoate (5.7 g) and 2-bromoethylmethyl ether (5.2 g) in dimethylformamide (100 ml) was added caesium carbonate (24.3 g). The reaction mixture was stirred for 12 hours. The mixture was then patitioned between ethyl acetate (400 ml) and water (400 ml). The organic layer was separated, dried (MgSO4) and the solvent removed under reduced pressure. The residue was purified by flash chromatography (Biotage 12M, eluding iso-hexane then MeOH:dichloromethane 2:98) to give the product as a colourless oil (5.3 g). 1H NMR: (CDCl3) δ 3.44 (3H, s), 3.75 (2H, t), 3.89 (3H, s), 4.15 (2H, t), 7.13 (1H, ddd), 7.32 (1H, t), 7.57 (1H, dd), 7.62 (1H, dt).
  • 7
  • [ 19438-10-9 ]
  • [ 17672-21-8 ]
  • 8
  • [ 19438-10-9 ]
  • [ 89942-77-8 ]
  • 9
  • [ 19438-10-9 ]
  • [ 108149-63-9 ]
  • 1,1-dimethylethyl (S)-2,2-dimethyl-4-[[3-(methoxycarbonyl)phenoxy]methyl]-3-oxazolidinecarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
63% With di-isopropyl azodicarboxylate; triphenylphosphine; In toluene; at 80℃; for 3h; General procedure: To a stirred solution of 6 (0.100 g, 0.433 mmol), appropriate substituted phenol (0.649 mmol) and PPh3 (0.182 g,0.693 mmol) in anhydrous toluene (5 mL) was added DIAD(0.14 mL, 0.693 mmol) at 80 C. After 3 h, EtOAc (40 mL)was added to the resulting solution. The organic layer was washed with 0.5 M aqueous NaOH (40 mL) and water (2 X40 mL), dried over Na2SO4, filtered and concentrated. The residue was purified by flash silica gel column chromatography eluting with Hexanes/EtOAc (9:1) or (95:5) to afford compounds 7a-s.
  • 10
  • [ 19438-10-9 ]
  • [ 1196155-38-0 ]
  • methyl 3-((4-cyano-6-(trifluoromethyl)pyridin-2-yl)oxy)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With potassium carbonate; In tetrahydrofuran; N,N-dimethyl-formamide; at 60℃; for 2h; To a solution of <strong>[1196155-38-0]2-chloro-6-(trifluoromethyl)isonicotinonitrile</strong> A-1 (4.0 g, 19.4 mmol) and methyl 3-hydroxybenzoate (3.24 g, 21.3 mmol) in a mixture of THF/DMF (4: 1, 55 ml), was added potassium carbonate (8.0 g, 58 mmol). The reaction mixture was heated at 60 °C for 2h. The THF was evaporated under reduced pressure and the remaining reaction mixture was partitioned between water (200 mL) and ethyl acetate (100 mL). The organic layer was separated and the aqueous layer was re-extracted with EtOAc (1 x 100 ml). The combined organic layers were dried (Na2S04), filtered, and then concentrated under reduced pressure. The crude residue was purified (silica gel; eluting with 0-50percent EtOAc in hexanes), to afford compound A-2 as a light yellow solid (5.63 g, 91percent). 1H MR (300 MHz, DMSO-i): delta 8.21 (m, 1H), 8.07 (m, 1H), 7.87 (m, 1H), 7.77 (m, 1H), 7.64 (m, 1H), 7.55 (m, 1H), 3.85 (s, 3H); LCMS Mass: 323.0 (M++l).
91% With potassium carbonate; In tetrahydrofuran; N,N-dimethyl-formamide; at 60℃; for 2h; To a solution of <strong>[1196155-38-0]2-chloro-6-(trifluoromethyl)isonicotinonitrile</strong> (Compound A-l) (4.0 g, 19.4 mmol) and methyl 3-hydroxybenzoate (3.24 g, 21.3 mmol) in a mixture of THF/DMF (4: 1, 55 ml), was added K2C03 (8.0 g, 58 mmol). The reaction mixture was heated at 60 °C for 2h. The THF was evaporated under reduced pressure and the remaining reaction mixture was partitioned between water (200 mL) and EtOAc (100 mL). The organic layer was separated and the aqueous layer was re-extracted with EtOAc (1 x 100 mL). The combined organic layers were dried (Na2S04), filtered, and then concentrated under reduced pressure. The crude residue was purified (silica gel; eluting with 0-50percent EtOAc in hexanes), to afford Compound A-2 as a light yellow solid (5.63 g, 91percent). 1H MR (300 MHz, DMSO-i): delta 8.21 (m, 1H), 8.07 (m, 1H), 7.87 (m, 1H), 7.77 (m, 1H), 7.64 (m, 1H), 7.55 (m, 1H), 3.85 (s, 3H); LCMS Mass: 323.0 (M++l).
91% With potassium carbonate; In tetrahydrofuran; N,N-dimethyl-formamide; at 60℃; for 2h; To a solution of <strong>[1196155-38-0]2-chloro-6-(trifluoromethyl)isonicotinonitrile</strong> A-1 (4.0 g, 19.4 mmol) and methyl 3-hydroxybenzoate (3.24 g, 21.3 mmol) in a mixture of THF/DMF (4:1, 55 ml), was added potassium carbonate (8.0 g, 58 mmol). The reaction mixture was heated at 60 °C for 2h. The THF was evaporated under reduced pressure and the remaining reaction mixture was partitioned between water (200 mL) and ethyl acetate (100 mL). The organic layer was separated and the aqueous layer was re-extracted with EtOAc (1 x 100 ml). The combined organic layers were dried (Na2SO4), filtered, and then concentrated under reduced pressure. The crude residue was purified (silica gel; eluting with 0-50percent EtOAc in hexanes), to afford compound A-2 as a light yellow solid (5.63 g, 91percent).1H NMR (300 MHz, DMSO-d6): delta 8.21 (m, 1H), 8.07 (m, 1H), 7.87 (m, 1H), 7.77 (m, 1H), 7.64 (m, 1H), 7.55 (m, 1H), 3.85 (s, 3H); LCMS Mass: 323.0 (M++1).
91% With potassium carbonate; In tetrahydrofuran; N,N-dimethyl-formamide; at 60℃; for 2h; [00308] To a solution of <strong>[1196155-38-0]2-chloro-6-(trifluoromethyl)isonicotinonitrile</strong> (4.0 g, 19.4 mmol) and methyl 3-hydroxybenzoate (3.24 g, 21.3 mmol) in a mixture of THF/DMF (4: 1, 55 ml), was added potassium carbonate (8.0 g, 58 mmol). The reaction mixture was heated at 60 °C for 2h. The THF was evaporated under reduced pressure and the remaining reaction mixture was partitioned between water (200 mL) and ethyl acetate (100 mL). The organic layer was separated and the aqueous layer was re-extracted with EtOAc (1 x 100 ml). The combined organic layers were dried (Na2S04), filtered, and then concentrated under reduced pressure. The crude residue was purified (silica gel; eluting with 0-50percent EtOAc in hexanes), to afford compound 1 as a light yellow solid (5.63 g, 91percent). 1H MR (300 MHz, DMSO-i): delta 8.21 (m, 1H), 8.07 (m, 1H), 7.87 (m, 1H), 7.77 (m, 1H), 7.64 (m, 1H), 7.55 (m, 1H), 3.85 (s, 3H); LCMS Mass: 323.0 (M++l).

  • 11
  • [ 19438-10-9 ]
  • [ 109431-87-0 ]
  • (R)-tert-butyl 3-(3-(methoxycarbonyl)phenoxy)pyrrolidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
78.4% With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃;Inert atmosphere; A solution of <strong>[109431-87-0](R)-tert-butyl 3-hydroxypyrrolidine-1-carboxylate</strong> (0.140 g, 0.75mmol), methyl 3-hydroxybenzoate (125 mg, 0.822 mmol) and triphenylphosphine (235mg, 0.897 mmol) in THF (1.5 mL) was treated dropwise with DIAD (0.174 mL, 0.897 mmol) with stirring under argon at 0 C. The reaction mixture was stirred at rt overnight. The reaction was concentrated, and the product isolated by silica gel chromatography to give 239A as a colorless oil, (189 mg, 78.4%). MS(ESI) 266.1 (M+H-tBu).
  • 12
  • [ 19438-10-9 ]
  • [ 3101-60-8 ]
  • [ 60377-54-0 ]
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