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[ CAS No. 175229-87-5 ]

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Chemical Structure| 175229-87-5
Chemical Structure| 175229-87-5
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Product Details of [ 175229-87-5 ]

CAS No. :175229-87-5 MDL No. :MFCD09042730
Formula : C9H7FN2 Boiling Point : -
Linear Structure Formula :- InChI Key :VALHPDKWQSAKAA-UHFFFAOYSA-N
M.W :162.16 Pubchem ID :16770445
Synonyms :

Calculated chemistry of [ 175229-87-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.11
TPSA : 38.91 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) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.39
Log Po/w (XLOGP3) : 0.35
Log Po/w (WLOGP) : 2.38
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : 1.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.68
Solubility : 3.37 mg/ml ; 0.0208 mol/l
Class : Very soluble
Log S (Ali) : -0.73
Solubility : 30.1 mg/ml ; 0.186 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.61
Solubility : 0.0398 mg/ml ; 0.000245 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 175229-87-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 175229-87-5 ]

* 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 [ 175229-87-5 ]

[ 175229-87-5 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 56-81-5 ]
  • [ 175229-87-5 ]
  • 6-Fluoro-1,7-phenanthroline [ No CAS ]
YieldReaction ConditionsOperation in experiment
43% With sulfuric acid; sodium 3-nitrobenzenesulfonate at 140℃; for 24h;
  • 2
  • [ 94832-39-0 ]
  • [ 175229-87-5 ]
YieldReaction ConditionsOperation in experiment
65% With hydrogen In benzene
  • 3
  • [ 394-68-3 ]
  • [ 175229-87-5 ]
  • 4
  • [ 348-54-9 ]
  • [ 175229-87-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: sodium m-nitrobenzenesulfonate; 80 percent H2SO4 / 4 h / 140 °C 2: 60 percent / 61 percent HNO3; H2SO4 / 1 h / 20 °C 3: 65 percent / H2 / 5 percent Pd/C / benzene
  • 5
  • [ 189306-94-3 ]
  • [ 175229-87-5 ]
  • [ 720717-86-2 ]
YieldReaction ConditionsOperation in experiment
66.7% In ethanol at 20℃; for 5h; 228 EXAMPLE 228; 5-ACETYL-2-ETHYL-4- [ (8-FLUOROQUINOLIN-5-YL) AMINO]-6-PHENYLPYRIDAZIN-3 (2H) -one To a stirred solution of 150 mg (0.522 MMOL) of 5-acetyl-2-ethyl-4-nitro-6- phenylpyridazin-3 (2H) -one (Dal Piaz, V ET AL, J. Med. Chem. 1997,40, 1417) in ethanol (8 mL), 5-amino-8-fluoroquinoline (127 mg, 0.783 MMOL) (Lee, Jae Keun et AL., Bull. Korean Chem. SOC., 1996,17 (1), 90) was added. The resulting mixture was stirred at room temperature for-five hours. The solvent was evaporated and the residue purified by column chromatography (SILICA GEL, HEXANE/ETHYL acetate 3: 1) to yield the title compound (140 mg, 66.7% yield). m. p. 245. 7-246-6 C 8 (DMSO-D6) : 1.36 (m, 6H), 4.22 (q, 2H), 7.23 (m, 2H), 7.37-7. 47 (m, 5H), 7.70 (m, 1H), 8.43 (d, 1H), 8.99 (m, 1H), 9.16 (S, 1H).
  • 6
  • [ 175229-87-5 ]
  • 8-fluoro-5-hydrazinylquinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: 5-amino-8-fluoroquinoline With hydrogenchloride; sodium nitrite In water at -10 - 0℃; for 1.5h; Stage #2: With tin(ll) chloride In water at -10 - 20℃; for 16h; 28.A A.
8-Fluoro-5-hydrazinylquinoline, 28a A solution of sodium nitrite (95.7 mg, 1.39 mmol) and water (0.5 mL) was added dropwise to a solution consisting of 8-fluoroquinolin-5-amine (150 mg, 0.925 mmol) and conc. hydrochloric acid (4 mL, 36%) at a temperature between -10° C. and 0° C. The mixture was stirred at a temperature between -10° C. and 0° C. for 1.5 h. A solution of SnCl2 (417 mg, 1.85 mmol) and conc. hydrochloric acid (1 mL) was added dropwise at a temperature between -10° C. and 0° C. and the reaction was stirred at room temperature for 16 h. The mixture was filtered. The resultant solid was washed with MeOH (1 mL*2) and dried under reduced pressure to afford compound 28a (220 mg, crude) as a yellow solid, which was used in the next step without further purification. LCMS (ESI): mass calcd. for C9H8FN3 177.178, m/z found 178.1 [M+H]+.
  • 7
  • [ 175229-87-5 ]
  • ethyl 1-(8-fluoroquinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: hydrogenchloride; sodium nitrite / water / 1.5 h / -10 - 0 °C 1.2: 16 h / -10 - 20 °C 2.1: triethylamine / ethanethiol / 16 h / 80 °C
  • 8
  • [ 175229-87-5 ]
  • 1-(8-fluoroquinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: hydrogenchloride; sodium nitrite / water / 1.5 h / -10 - 0 °C 1.2: 16 h / -10 - 20 °C 2.1: triethylamine / ethanethiol / 16 h / 80 °C 3.1: water; sodium hydroxide / ethanol / 16 h / 20 °C
  • 9
  • [ 175229-87-5 ]
  • N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(8-fluoroquinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: hydrogenchloride; sodium nitrite / water / 1.5 h / -10 - 0 °C 1.2: 16 h / -10 - 20 °C 2.1: triethylamine / ethanethiol / 16 h / 80 °C 3.1: water; sodium hydroxide / ethanol / 16 h / 20 °C 4.1: pyridine; trichlorophosphate / 1 h / 0 °C
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