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[ CAS No. 1197943-55-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1197943-55-7
Chemical Structure| 1197943-55-7
Chemical Structure| 1197943-55-7
Structure of 1197943-55-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1197943-55-7 ]

CAS No. :1197943-55-7 MDL No. :MFCD18251689
Formula : C12H12FNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :JYYYQKMBSPASDL-UHFFFAOYSA-N
M.W : 237.23 Pubchem ID :66920491
Synonyms :

Calculated chemistry of [ 1197943-55-7 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.25
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.84
TPSA : 51.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.6
Log Po/w (XLOGP3) : 2.67
Log Po/w (WLOGP) : 2.91
Log Po/w (MLOGP) : 1.78
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 2.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.18 mg/ml ; 0.000757 mol/l
Class : Soluble
Log S (Ali) : -3.4
Solubility : 0.0945 mg/ml ; 0.000398 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.18
Solubility : 0.0157 mg/ml ; 0.0000662 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.13

Safety of [ 1197943-55-7 ]

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 [ 1197943-55-7 ]

* 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 [ 1197943-55-7 ]

[ 1197943-55-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1197943-53-5 ]
  • [ 1197943-55-7 ]
YieldReaction ConditionsOperation in experiment
In xylenes; for 4.0h;Reflux; To xylenes (150 mL) heated at reflux was added a solution of ethyl 2-azido-3-(5- fluoro-2-methoxyphenyl)acrylate (1.50 g, 5.66 mmol) in xylenes (50 mL). The mixture was heated at reflux for 4 hours, cooled to room temperature and concentrated to -1/5 original volume. The solution was cooled to -20 2C for 2 hours and the solids were collected by vacuum filtration. The solids were washed with cold xylenes and dried under vacuum to afford ethyl 7-fluoro-4-methoxy-1H-indole-2-carboxylate. Concentration of the mother liquor provided additional product. The solids were combined to afford the final product (0.75 g, 56%).
  • 2
  • [ 1197943-55-7 ]
  • [ 383132-91-0 ]
YieldReaction ConditionsOperation in experiment
62% To a solution of ethyl 7-fluoro-4-methoxy-1 H-indole-2-carboxylate (1.00 g, 4.22 mmol) in ethanol was added KOH (473 mg, 8.43 mmol). The reaction was stirred at room temperature for 12 hours, cooled to 0 9C and acidified with 1 N HCI. The mixture was extracted with EtOAc and CH2CI2. The combined organic extracts were dried over Na2SO4, filtered and concentrated to afford the title compound (550 mg, 62%).
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