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[ CAS No. 155014-05-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 155014-05-4
Chemical Structure| 155014-05-4
Structure of 155014-05-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 155014-05-4 ]

CAS No. :155014-05-4 MDL No. :MFCD02752401
Formula : C9H7FN2 Boiling Point : -
Linear Structure Formula :- InChI Key :QXOIWROBEFMORO-UHFFFAOYSA-N
M.W : 162.16 Pubchem ID :154677
Synonyms :

Calculated chemistry of [ 155014-05-4 ]

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) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 1.26
Log Po/w (WLOGP) : 2.38
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 0.9 mg/ml ; 0.00555 mol/l
Class : Soluble
Log S (Ali) : -1.68
Solubility : 3.42 mg/ml ; 0.0211 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 : 1.59

Safety of [ 155014-05-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 155014-05-4 ]

* 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 [ 155014-05-4 ]

[ 155014-05-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 396-31-6 ]
  • [ 155014-05-4 ]
  • 2
  • [ 396-31-6 ]
  • [ 846038-33-3 ]
  • [ 155014-05-4 ]
YieldReaction ConditionsOperation in experiment
11%; 37% A solution of 3: 1 concentrated sulfuric acid/concentrated nitric acid (32 ml) was added dropwise to 3-fluoroquinoline (13.04 g, 88.6 mmol) in concentrated sulfuric acid (100 ml) at 00C. After stirring for 2 h, the solution was made alkaline with IO N aq. NaOH and extracted with diethyl ether. The combined organic extracts were dried over magnesium sulfate, filtered, and concentrated under reduced pressure to yield 3-fluoro-8-nitroquinoline and 3-fluoro- 5-nitroquinoline as a yellow solid. Method [7] retention time 3.50 and 3.92 min by HPLC (M+ 193) and (M+ 193).3-Fluoro-8-nitroquinoline, 3-fluoro-5-nitroquinoline, and tin(II)chloride- dihydrate (68.23 g, 302 mmol) in ethyl acetate (200 ml) was placed into a preheated oil bath at 600C. After heating for 4 h, the solution was cooled to ambient temperature, diluted with 3 N aq. NaOH, and filtered through a pad of celite. The filtrate was extracted with ethyl acetate, the combined organic extracts were dried over magnesium sulfate, filtered, and concentrated under reduced pressure. The residue was flash chromatographed with 19: 1, 9: 1, 17:3, 4: 1, 3: 1, 7:3, and 3:2 hexane:ethyl acetate as the eluant to afford 2.14 g (11% yield over two steps) 3- fluoroquinolin-8-amine and 7.02 g (37% yield over two steps) of 3-fluoroquinolin-5-amine. Method [6] retention time 1.57 and 4.02 min by HPLC (M+ 163) and (M+ 163).
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