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[ CAS No. 94695-52-0 ] {[proInfo.proName]}

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Chemical Structure| 94695-52-0
Chemical Structure| 94695-52-0
Structure of 94695-52-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 94695-52-0 ]

CAS No. :94695-52-0 MDL No. :MFCD01173812
Formula : C13H8F3NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :NMASXYCNDJMMFR-UHFFFAOYSA-N
M.W : 283.20 Pubchem ID :535414
Synonyms :

Calculated chemistry of [ 94695-52-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.23
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.8
TPSA : 59.3 ?2

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) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 3.65
Log Po/w (MLOGP) : 2.45
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.238 mg/ml ; 0.000841 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.409 mg/ml ; 0.00144 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.59
Solubility : 0.0728 mg/ml ; 0.000257 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.04

Safety of [ 94695-52-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 94695-52-0 ]

* 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 [ 94695-52-0 ]

[ 94695-52-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 94695-52-0 ]
  • [ 127294-75-1 ]
  • [ 127294-60-4 ]
  • 2
  • [ 94695-52-0 ]
  • [ 109-07-9 ]
  • [ 103460-89-5 ]
  • 3
  • 1,4-diazobicyclo-[2,2,2]-octane [ No CAS ]
  • [ 94695-52-0 ]
  • [ 85803-49-2 ]
  • 1-cyclopropyl-6,8-difluoro-1,4-dihydro-4-oxo-7-[3-(thien-2-yl)-1-piperazinyl]-3-quinolinecarboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; water; dimethyl sulfoxide; STR27 2.8 g (0.01 mole) of 1-cyclopropyl-6,7,8-trifluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid (Example A) are heated to 140 C. together with 1.8 g (0.011 mole) of <strong>[85803-49-2]2-(2-thienyl)piperazine</strong> and 2.2 g (0.02 mole) of 1,4-diazobicyclo[2.2.2]octane in 6 ml of DMSO for 2 hours. The mixture is concentrated under high vacuum, the residue is stirred with 20 ml of water, and the precipitate is filtered off with suction and boiled in 20 ml of methanol. 2.4 g (56% of theory) of 1-cyclopropyl-6,8-difluoro-1,4-dihydro-4-oxo-7-[3-(2-thienyl)-1-piperazinyl]-3-quinolinecarboxylic acid of melting point 252-254 C. (with decomposition) are obtained. The melting point remains unchanged after recrystallization from glycol monomethyl ether.
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