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[ CAS No. 452-14-2 ] {[proInfo.proName]}

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Chemical Structure| 452-14-2
Chemical Structure| 452-14-2
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Product Details of [ 452-14-2 ]

CAS No. :452-14-2 MDL No. :MFCD00060353
Formula : C9H9FO3 Boiling Point : -
Linear Structure Formula :- InChI Key :VURNBRZIFABCRU-UHFFFAOYSA-N
M.W : 184.16 Pubchem ID :521176
Synonyms :

Calculated chemistry of [ 452-14-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.44
TPSA : 46.53 Ų

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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 1.08
Log Po/w (WLOGP) : 1.88
Log Po/w (MLOGP) : 1.79
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 1.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.81
Solubility : 2.88 mg/ml ; 0.0156 mol/l
Class : Very soluble
Log S (Ali) : -1.65
Solubility : 4.13 mg/ml ; 0.0224 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.58
Solubility : 0.481 mg/ml ; 0.00261 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 452-14-2 ]

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 [ 452-14-2 ]

* 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.

  • Upstream synthesis route of [ 452-14-2 ]
  • Downstream synthetic route of [ 452-14-2 ]

[ 452-14-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 452-14-2 ]
  • [ 458-09-3 ]
YieldReaction ConditionsOperation in experiment
62%
Stage #1: With aluminum (III) chloride In toluene at 25℃; for 5 h; Reflux
Stage #2: With hydrogenchloride In water; toluene
To a mixture of 9 (45 g, 0.245 mol) in 500 mL toluene was added aluminium chloride (42.8 g, 0.32 mol) slowly to maintain the temperature not exceeding 25 °C, The mixture was then boiled for 5 h and 260 mL of 10percent HCl was added to the cooled solution. The precipitate was filtered off, the filtrate was extracted twice by 75 mL of 1,2-dichloroethane and combined extracts were washed successively by 5percent NaOH and water. The alkaline solution was combined with the precipitate and after adjusting pH to 12 by 5percent NaOH, it was filtered over the charcoal and the filtrate was acidified by 50percent H2SO4, The oil was extracted into ether and the extracts were evaporated after drying. The yield was 25 g (62percent) of 3-fluoro-4-hydroxyphenylacetic acid. M.p. 109-111 °C. MS (ESI) m/z (percent): 193.0 [M+Na]+.
Reference: [1] Collection of Czechoslovak Chemical Communications, 1990, vol. 55, # 1, p. 296 - 306
[2] European Journal of Medicinal Chemistry, 2014, vol. 87, p. 508 - 518
[3] Chemische Berichte, 1952, vol. 85, p. 577,580
[4] DRP/DRBP Org.Chem.,
  • 2
  • [ 452-14-2 ]
  • [ 628-13-7 ]
  • [ 458-09-3 ]
Reference: [1] Monatshefte fuer Chemie, 1955, vol. 86, p. 511,515
  • 3
  • [ 404-90-0 ]
  • [ 452-14-2 ]
YieldReaction ConditionsOperation in experiment
96% With potassium hydroxide In ethanol; water for 5 h; Reflux 3-fluoro-4-methoxyphenylacetonitrile (42 g, 0.25 mol) was heated for 5 h with a solution of 32 g of potassium hydroxide in 120 mL of ethanol and 30 mL of water. After distillation of ethanol, the residue was diluted by water to a volume of 175 mL. The solution was filtered over the charcoal and the filtrate was acidified by 50percent H2SO4. The resulting solid was filtered and dried, yield 45.0 g(96percent); M.p. 110-114 °C. MS (ESI) m/z (percent): 185.1 [M+H]+.
Reference: [1] Collection of Czechoslovak Chemical Communications, 1990, vol. 55, # 1, p. 296 - 306
[2] European Journal of Medicinal Chemistry, 2014, vol. 87, p. 508 - 518
[3] Monatshefte fuer Chemie, 1955, vol. 86, p. 511,515
[4] DRP/DRBP Org.Chem.,
[5] Chemische Berichte, 1952, vol. 85, p. 577,580
  • 4
  • [ 345-72-2 ]
  • [ 452-14-2 ]
Reference: [1] Monatshefte fuer Chemie, 1955, vol. 86, p. 511,515
[2] Monatshefte fuer Chemie, 1955, vol. 86, p. 511,515
  • 5
  • [ 321-28-8 ]
  • [ 452-14-2 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1990, vol. 55, # 1, p. 296 - 306
[2] Monatshefte fuer Chemie, 1955, vol. 86, p. 511,515
  • 6
  • [ 351-52-0 ]
  • [ 452-14-2 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1990, vol. 55, # 1, p. 296 - 306
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