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[ CAS No. 127199-27-3 ] {[proInfo.proName]}

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Chemical Structure| 127199-27-3
Chemical Structure| 127199-27-3
Structure of 127199-27-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 127199-27-3 ]

CAS No. :127199-27-3 MDL No. :MFCD23701744
Formula : C13H7ClF3NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :HYNVUCYYHOBXLB-POYBYMJQSA-N
M.W : 317.65 Pubchem ID :10448547
Synonyms :

Calculated chemistry of [ 127199-27-3 ]

Physicochemical Properties

Num. heavy atoms : 21
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 : 68.91
TPSA : 59.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 3.42
Log Po/w (WLOGP) : 4.17
Log Po/w (MLOGP) : 2.7
Log Po/w (SILICOS-IT) : 3.35
Consensus Log Po/w : 3.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.18
Solubility : 0.0208 mg/ml ; 0.0000654 mol/l
Class : Moderately soluble
Log S (Ali) : -4.35
Solubility : 0.0143 mg/ml ; 0.0000451 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.96
Solubility : 0.0348 mg/ml ; 0.00011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.05

Safety of [ 127199-27-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 127199-27-3 ]

* 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 [ 127199-27-3 ]
  • Downstream synthetic route of [ 127199-27-3 ]

[ 127199-27-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 127199-25-1 ]
  • [ 127199-27-3 ]
YieldReaction ConditionsOperation in experiment
76.2% With hydrogenchloride; acetic acid In water at 120 - 130℃; Compound 3 (12.4 g,34.3 mmol) was added in conc. hydrochloric acid (125 mL) and acetic acid (125 mL). The mixture was stirred at 120-130 °C for 2 h. After diluting with H2O (500 mL), the precipitate was filtered and washed with H2O and ether, dryness under reduce pressure to afford target 8-chloro-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid compound with (1S,2R)-1-fluoro-2-methylcyclopropane (8.72 g, 76.2 percent,compound 4) as a colourless solid.
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 20, p. 3344 - 3352
[2] Asian Journal of Chemistry, 2014, vol. 26, # 20, p. 7049 - 7051
  • 2
  • [ 101987-86-4 ]
  • [ 127199-27-3 ]
Reference: [1] Asian Journal of Chemistry, 2014, vol. 26, # 20, p. 7049 - 7051
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