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[ CAS No. 590371-90-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 590371-90-7
Chemical Structure| 590371-90-7
Chemical Structure| 590371-90-7
Structure of 590371-90-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 590371-90-7 ]

CAS No. :590371-90-7 MDL No. :MFCD07700250
Formula : C9H5ClIN Boiling Point : -
Linear Structure Formula :- InChI Key :SFHOABWDLKHXAH-UHFFFAOYSA-N
M.W : 289.50 Pubchem ID :11254777
Synonyms :

Calculated chemistry of [ 590371-90-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.47
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 3.47
Log Po/w (WLOGP) : 3.49
Log Po/w (MLOGP) : 3.26
Log Po/w (SILICOS-IT) : 4.05
Consensus Log Po/w : 3.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.44
Solubility : 0.0106 mg/ml ; 0.0000365 mol/l
Class : Moderately soluble
Log S (Ali) : -3.42
Solubility : 0.109 mg/ml ; 0.000378 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.26
Solubility : 0.00159 mg/ml ; 0.0000055 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.95

Safety of [ 590371-90-7 ]

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 [ 590371-90-7 ]

* 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 [ 590371-90-7 ]
  • Downstream synthetic route of [ 590371-90-7 ]

[ 590371-90-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 64965-48-6 ]
  • [ 590371-90-7 ]
YieldReaction ConditionsOperation in experiment
85% at 100℃; for 2 h; Synthesis of 4-Chloro-3-iodoquinoline (Compound 16): Substrate 3-iodoquinolin-4-ol Compound 15 (1000 mg, 3.69 mmol) was dissolved in 25 mL of POCI3. The resulting reaction mixture was stirred at 100 °C for 2 h. After completion of reaction (monitored by TLC), the solvent was evaporated under reduced pressure and added ice cold water. The solid was filtered and dried under the vacuum to get Compound 16 as a white solid (900 mg, 85percent).
Reference: [1] ChemMedChem, 2014, vol. 9, # 4, p. 719 - 723
[2] Patent: WO2015/95780, 2015, A1, . Location in patent: Page/Page column 21; 35
[3] Journal of the American Chemical Society, 1946, vol. 68, p. 2570,2573
[4] Patent: WO2011/22216, 2011, A1, . Location in patent: Page/Page column 30
  • 2
  • [ 611-35-8 ]
  • [ 590371-90-7 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 2, p. 871 - 880
  • 3
  • [ 611-36-9 ]
  • [ 590371-90-7 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 2570,2573
[2] Patent: WO2011/22216, 2011, A1,
  • 4
  • [ 24782-43-2 ]
  • [ 590371-90-7 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 2570,2573
  • 5
  • [ 855634-00-3 ]
  • [ 590371-90-7 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 2570,2573
  • 6
  • [ 855633-99-7 ]
  • [ 590371-90-7 ]
Reference: [1] Journal of the American Chemical Society, 1946, vol. 68, p. 2570,2573
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