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[ CAS No. 86393-33-1 ] {[proInfo.proName]}

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Chemical Structure| 86393-33-1
Chemical Structure| 86393-33-1
Structure of 86393-33-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 86393-33-1 ]

CAS No. :86393-33-1 MDL No. :MFCD00792458
Formula : C13H9ClFNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ISPVACVJFUIDPD-UHFFFAOYSA-N
M.W : 281.67 Pubchem ID :483180
Synonyms :
Ciprofloxacin Impurity A;Q-Acid

Calculated chemistry of [ 86393-33-1 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.23
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.9
TPSA : 59.3 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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 3.18
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.49

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.132 mg/ml ; 0.000467 mol/l
Class : Soluble
Log S (Ali) : -3.25
Solubility : 0.16 mg/ml ; 0.000568 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.65
Solubility : 0.0633 mg/ml ; 0.000225 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.91

Safety of [ 86393-33-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P273 UN#:N/A
Hazard Statements:H302-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 86393-33-1 ]

* 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 [ 86393-33-1 ]
  • Downstream synthetic route of [ 86393-33-1 ]

[ 86393-33-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 5308-25-8 ]
  • [ 86393-33-1 ]
  • [ 93106-60-6 ]
YieldReaction ConditionsOperation in experiment
97% With nano iron oxide on ZrO2 coated sulfonic acid In water for 0.316667 h; Reflux A mixture of 7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid 1a (1 mmol) and Nethylpiperazine2y (1.5 mmol) and n-FZSA (0.06 g) as catalystin H2O (5 ml) were heated under reflux for the appropriatetime. The reaction was monitored by TLC. After appropriatetime, the catalyst was separated using an externalmagnet and washed with hot ethanol (5 mL). The reactionmixture was then cooled to room temperature. The precipitatedsolid was collected by filtration, and recrystallized fromethanol 96percent to give desired compound in high yields.
93% at 150℃; for 0.416667 h; Microwave irradiation General procedure: A mixture of 6-chloro-4-cyclopropyl-7-fluoro-1-oxo-1,4-dihydronaphthalene-2-carboxylic acid 1a (1 g, 3.5 mmol) with N-ethylpiperazine 2c (0.6 g, 5.25mmol) was loaded in a small flask fitted with a micro condenser, placed in the microwave reactor and irradiated for 25 min at 150°C under solvent free conditions. The reaction progress was monitored by TLC. Upon completion of the process, addition of hot absolute ethanol (10 mL) to the reaction mixture was followed by filtration. The filtrate was concentrated and stored at room temperature for precipitation. The solid was filtered off and recrystallized from absolute ethanol to give compound 3c.
Reference: [1] Letters in Organic Chemistry, 2018, vol. 15, # 9, p. 739 - 746
[2] Russian Journal of General Chemistry, 2016, vol. 86, # 12, p. 2865 - 2869[3] Zh. Obshch. Khim., 2016, vol. 86, # 12, p. 2865 - 2869,5
[4] Russian Journal of General Chemistry, 2016, vol. 86, # 12, p. 2865 - 2869[5] Zh. Obshch. Khim., 2016, vol. 86, # 12, p. 2865 - 2869,5
[6] Liebigs Annalen der Chemie, 1987, p. 29 - 37
[7] Russian Journal of General Chemistry, 2016, vol. 86, # 12, p. 2865 - 2869[8] Zh. Obshch. Khim., 2016, vol. 86, # 12, p. 2865 - 2869,5
[9] Journal of Molecular Structure, 2002, vol. 611, # 1-3, p. 73 - 81
  • 2
  • [ 5308-25-8 ]
  • [ 86393-33-1 ]
  • [ 93106-60-6 ]
Reference: [1] Heterocyclic Communications, 2005, vol. 11, # 5, p. 415 - 418
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