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[ CAS No. 31431-16-0 ] {[proInfo.proName]}

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Chemical Structure| 31431-16-0
Chemical Structure| 31431-16-0
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Product Details of [ 31431-16-0 ]

CAS No. :31431-16-0 MDL No. :MFCD03840494
Formula : C13H7ClFNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZUMMQWOIAMKUOT-UHFFFAOYSA-N
M.W : 279.65 Pubchem ID :3015564
Synonyms :

Calculated chemistry of [ 31431-16-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 70.11
TPSA : 62.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 3.9
Log Po/w (WLOGP) : 4.04
Log Po/w (MLOGP) : 2.74
Log Po/w (SILICOS-IT) : 2.25
Consensus Log Po/w : 2.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.3
Solubility : 0.014 mg/ml ; 0.0000501 mol/l
Class : Moderately soluble
Log S (Ali) : -4.92
Solubility : 0.00337 mg/ml ; 0.0000121 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.14
Solubility : 0.00204 mg/ml ; 0.00000731 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 31431-16-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 31431-16-0 ]

* 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.

  • Upstream synthesis route of [ 31431-16-0 ]
  • Downstream synthetic route of [ 31431-16-0 ]

[ 31431-16-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 462-06-6 ]
  • [ 38818-50-7 ]
  • [ 31431-16-0 ]
YieldReaction ConditionsOperation in experiment
95.7%
Stage #1: With aluminum (III) chloride In N,N-dimethyl-formamide; 1,2-dichloro-benzene at 25 - 30℃; for 2 h; Large scale
Stage #2: With hydrogenchloride In water; N,N-dimethyl-formamide; 1,2-dichloro-benzene at 65℃; for 0.5 h; Large scale
1800 g of fluorobenzene and 2250 g of aluminum trichloride are added to the reaction flask, and the cooled acylation solution is added dropwise into the reaction flask, and the temperature is controlled at 25-30 DEG C. After the dropwise addition is completed. , Incubate at 25-30°C for 2 hours. After the reaction was completed, the reaction was added dropwise to 10 Kg of dilute hydrochloric acid (3.0percent concentration). During the process, the controlled temperature did not exceed 65° C. After stirring for 0.5 hours, the reaction was allowed to stand for stratification and the lower organic phase was retained. The organic phase was washed with 600 g of a 10percent strength aqueous sodium carbonate solution. The solvent o-dichlorobenzene was distilled off under reduced pressure, 5400 g of methanol was added to the residue, and the mixture was warmed to reflux. After stirring for 0.5 hours, the temperature was lowered and crystallized. After filtration and drying, the product (3) 2387 g was obtained. The purity was 98.7percent. The total yield is 95.7percent.
Reference: [1] Patent: CN107698516, 2018, A, . Location in patent: Paragraph 0036
  • 2
  • [ 96-99-1 ]
  • [ 31431-16-0 ]
Reference: [1] Patent: CN107698516, 2018, A,
  • 3
  • [ 462-06-6 ]
  • [ 96-99-1 ]
  • [ 31431-16-0 ]
Reference: [1] Arzneimittel-Forschung/Drug Research, 1978, vol. 28, # 4, p. 586 - 594
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