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[ CAS No. 1061650-21-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1061650-21-2
Chemical Structure| 1061650-21-2
Chemical Structure| 1061650-21-2
Structure of 1061650-21-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1061650-21-2 ]

CAS No. :1061650-21-2 MDL No. :MFCD18072496
Formula : C10H6FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BWHNCINXJHQIAH-UHFFFAOYSA-N
M.W :191.16 Pubchem ID :77174821
Synonyms :

Calculated chemistry of [ 1061650-21-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.66
TPSA : 50.19 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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 1.89

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.444 mg/ml ; 0.00232 mol/l
Class : Soluble
Log S (Ali) : -2.49
Solubility : 0.613 mg/ml ; 0.00321 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.0842 mg/ml ; 0.000441 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 1061650-21-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1061650-21-2 ]

* 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.

  • Downstream synthetic route of [ 1061650-21-2 ]

[ 1061650-21-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 446-31-1 ]
  • [ 56-81-5 ]
  • 7-fluoroquinoline-6-carboxylic acid [ No CAS ]
  • 5-fluoroquinoline-6-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
4-Amino-2-fluorobenzoic acid (E-1,1.0 g, 6.4 mmol), glycerin (2.1 g, 28.7 mmol) and sodium3-nitrobenzenesulfonate (2.9 g, 12.8 mmol) were added to the mixture of H2SO4(12 ml) and water (4 ml). The mixture was heated at 120C for 4 h. After cooledto 60C, EtOH (25 ml) was added to the reaction and stirred at 60C for 3 d.The mixture was cooled to rt and poured to a large amount of ice water,saturated Na2CO3 aqueous was added to adjust to pH=8,then extracted with EtOAc, washed with brine and dried over anhydrous Na2SO4,then the residue was purified by flash column chromatography to afford themixture of ethyl 7-fluoroquinoline-6-carboxylate (E-2) and ethyl 5-fluoroquinoline-6-carboxylate (F-1) as yellow solid (1.0 g, 71% yield).LC-MS (ESI): [M+H]+=220. The mixture of E-2 and F-1 (1.0 g, 4.6 mmol)were dissolved in the solution of EtOH (18 ml) and H2O (5 ml), thenLiOH·H2O (0.6 g, 14.3 mmol) was added slowly at 0C. The mixture wasstirred at rt overnight. After removal of EtOH, 6N HCl was added to adjust topH=5, then filtrated, washed with water and dried, the mixture of 7-fluoroquinoline-6-carboxylicacid (E-3) and 5-fluoroquinoline-6-carboxylicacid (F-2) was obtained as palewhite solid (0.6 g, 70% yield). LC-MS (ESI): [M+H]+=192.
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