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[ CAS No. 403-01-0 ] {[proInfo.proName]}

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Chemical Structure| 403-01-0
Chemical Structure| 403-01-0
Structure of 403-01-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 403-01-0 ]

CAS No. :403-01-0 MDL No. :MFCD00215838
Formula : C8H7FO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :IYUSGKSCDUJSKS-UHFFFAOYSA-N
M.W : 170.14 Pubchem ID :7019368
Synonyms :

Calculated chemistry of [ 403-01-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.7
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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 1.75
Log Po/w (SILICOS-IT) : 1.64
Consensus Log Po/w : 1.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.09
Solubility : 1.38 mg/ml ; 0.00812 mol/l
Class : Soluble
Log S (Ali) : -2.11
Solubility : 1.33 mg/ml ; 0.00784 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.17
Solubility : 1.14 mg/ml ; 0.00673 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 403-01-0 ]

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

Application In Synthesis of [ 403-01-0 ]

* 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 [ 403-01-0 ]

[ 403-01-0 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 350-29-8 ]
  • [ 403-01-0 ]
  • 3
  • [ 350-29-8 ]
  • [ 18107-18-1 ]
  • [ 403-01-0 ]
  • 4
  • [ 403-01-0 ]
  • N-butyl-4-(chloromethyl)benzamide [ No CAS ]
  • [ 183664-17-7 ]
  • 5
  • [ 69420-67-3 ]
  • [ 403-01-0 ]
  • 3-Fluoro-4-((1S,2S)-2-pyrrolidin-1-yl-cyclohexyloxy)-benzoic acid methyl ester [ No CAS ]
  • 6
  • [ 403-01-0 ]
  • [ 7581-94-4 ]
  • 3-Fluoro-4-((1S,2S)-2-piperidin-1-yl-cyclohexyloxy)-benzoic acid methyl ester [ No CAS ]
  • 7
  • [ 99-76-3 ]
  • [ 403-01-0 ]
  • [ 170572-47-1 ]
  • 9
  • [ 403-01-0 ]
  • [ 106-93-4 ]
  • [ 386213-21-4 ]
  • 10
  • [ 403-01-0 ]
  • methyl 5-bromo-3-fluoro-4-hydroxybenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
95% With bromine; acetic acid; In dichloromethane; at 20℃;Ice cooled; Methyl 3-bromo-5-fluoro-4-hydroxybenzoate (T10.2). Bromine (1.60 mL, 31.1 mmol) was added dropwise with stirring over 30 minutes to an ice-cooled solution of T10.1 (4.79 g, 28.1 mmol) in a 1 :1 mixture of DCM (20 mL) and AcOH (20 mL). Upon complete addition, the reaction mixture was allowed to warm to room temperature and monitored with TLC and LC-MS. After stirring at room temperature for 40 hours, the mixture was diluted with EtOAc. The resulting solution was washed twice with aqueous saturated Na2SO3, once with water, and once with brine. After drying over anhydrous MgSO4, filtration, and concentration, the white solid was identified as T10.2 (6.69 g, 95percent yield). 1H NMR (400 MHz, CDCl3) 8.05 (1 H, m), 7.75 (1 H, dd, J=10.6, 2.0 Hz), 6.12 (1 H, s), 3.94 (3 H, s).
95% With bromine; acetic acid; In dichloromethane; at 20℃;Cooling with ice; Methyl 3-bromo-5-fluoro-4-hydroxybenzoate (T25.2). Bromine (1.60 mL, 31.1 mmol) was added dropwise with stirring over 30 minutes to an ice-cooled solution of T25.1 (4.79 g, 28.1 mmol) in a 1 : 1 mixture of DCM (20 mL) and acetic acid (20 mL). Upon complete addition, the reaction mixture was allowed to warm to room temperature and monitored with TLC and LC-MS. After stirring at room temperature for 40 hours, the mixture was diluted with EtOAc, and then the resulting solution was washed twice with aqueous saturated Na2SO3, once with water, and once with brine. After drying over anhydrous magnesium sulfate, filtration, and concentration, the white solid T25.2 was obtained 6.69 g, 95percent yield). 1H NMR (400 MHz, CDCl3) delta ppm 8.05 (1 H, m), 7.75 (1 H, dd, J=10.6, 2.0 Hz), 6.12 (1 H, s), 3.94 (3 H, s).
With N-Bromosuccinimide; In tetrahydrofuran; at 0 - 20℃; for 2h; b) 3-Bromo-5-fluoro-4-hydroxybenzoic acid methyl ester To a solution of <strong>[403-01-0]3-fluoro-4-hydroxybenzoic acid methyl ester</strong> (1.0 g) in THF (10 mL) was added N-bromosuccinimide (1.26 g) under ice-cooling, and the mixture was stirred at room temperature for 2 hours. The reaction solution was diluted with ethyl acetate, washed successively with saturated aqueous sodium bicarbonate and saturated brine, dried over anhydrous sodium sulfate, and concentrated. The residue was purified by column chromatography on silica gel (hexane:ethyl acetate=3:1, v/v) to give the title compound (1.16 g). (In the above, THF is tetrahydrofuran)
30 g With bromine; In dichloromethane; acetic acid; at 0 - 20℃; for 48.5h; Intermediate 27: Methyl 3-bromo-5-fluoro-4-hydroxybenzoate _: To a stirred solution of <strong>[403-01-0]methyl 3-fluoro-4-hydroxybenzoate</strong> (21.0 g, 123 mmol) in DCM (120 mL) and acetic acid (120 mL) was added bromine (8.0 mL, 155 mmol) at 0 °C drop wise within 30 min. The reaction mixture was stirred for 48 h at RT and then diluted with ethyl acetate (500 ml). The mixture was washed with saturated Na2S203 solution (3 x 500 ml), brine solution (3 x 500ml) and dried over anhydrous Na2S04. The solvent was removed under reduced pressure to afford the title compound (30 g) as a yellow solid which was used without further purification. (0326) LCMS Method B: m/z [M-H]+ 247, tR 0.98 min.

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