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[ CAS No. 7250-53-5 ] {[proInfo.proName]}

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Chemical Structure| 7250-53-5
Chemical Structure| 7250-53-5
Structure of 7250-53-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7250-53-5 ]

CAS No. :7250-53-5 MDL No. :MFCD00047608
Formula : C10H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RAYMXZBXQCGRGX-UHFFFAOYSA-N
M.W : 173.17 Pubchem ID :232489
Synonyms :
Chemical Name :Quinoline-5-carboxylic acid

Calculated chemistry of [ 7250-53-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.7
TPSA : 50.19 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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.32
Log Po/w (XLOGP3) : 1.37
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : 1.34
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : 1.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.28
Solubility : 0.909 mg/ml ; 0.00525 mol/l
Class : Soluble
Log S (Ali) : -2.03
Solubility : 1.63 mg/ml ; 0.0094 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.07
Solubility : 0.147 mg/ml ; 0.000851 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.1

Safety of [ 7250-53-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7250-53-5 ]

* 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.

  • Upstream synthesis route of [ 7250-53-5 ]
  • Downstream synthetic route of [ 7250-53-5 ]

[ 7250-53-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 7250-53-5 ]
  • [ 22934-41-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1985, vol. 28, # 12, p. 1803 - 1810
[2] Journal of the Chemical Society, 1943, p. 413,416
  • 2
  • [ 7661-55-4 ]
  • [ 22934-41-4 ]
  • [ 7250-53-5 ]
Reference: [1] Zhurnal Obshchei Khimii, 1944, vol. 14, p. 330,334[2] Chem.Abstr., 1945, p. 4076
  • 3
  • [ 99-05-8 ]
  • [ 56-81-5 ]
  • [ 1078-30-4 ]
  • [ 7250-53-5 ]
Reference: [1] Chemistry of Natural Compounds, 1982, vol. 18, p. 604 - 605[2] Khimiya Prirodnykh Soedinenii, 1982, vol. 18, # 5, p. 638 - 640
[3] Chemistry of Natural Compounds, 1982, vol. 18, p. 604 - 605[4] Khimiya Prirodnykh Soedinenii, 1982, vol. 18, # 5, p. 638 - 640
  • 4
  • [ 186581-53-3 ]
  • [ 7250-53-5 ]
  • [ 16675-62-0 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 5622,5627
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