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[ CAS No. 205114-19-8 ] {[proInfo.proName]}

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Chemical Structure| 205114-19-8
Chemical Structure| 205114-19-8
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Product Details of [ 205114-19-8 ]

CAS No. :205114-19-8 MDL No. :MFCD28334791
Formula : C10H5BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :MNDUNONVTLIGOD-UHFFFAOYSA-N
M.W : 233.07 Pubchem ID :18186209
Synonyms :

Calculated chemistry of [ 205114-19-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.16
TPSA : 36.68 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) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 3.39
Log Po/w (WLOGP) : 2.87
Log Po/w (MLOGP) : 1.84
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 2.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.99
Solubility : 0.0239 mg/ml ; 0.000102 mol/l
Class : Soluble
Log S (Ali) : -3.84
Solubility : 0.0337 mg/ml ; 0.000145 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.65
Solubility : 0.00527 mg/ml ; 0.0000226 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 205114-19-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 205114-19-8 ]

* 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 [ 205114-19-8 ]

[ 205114-19-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 23395-72-4 ]
  • [ 205114-19-8 ]
YieldReaction ConditionsOperation in experiment
Reference Example 24; Preparation method of 3-bromo-<strong>[23395-72-4]6-cyanoquinoline</strong>; In an amount of 37.8 mg of <strong>[23395-72-4]6-cyanoquinoline</strong> (Justus Liebigs Ann. Chem., 1966, 699, 98-106) was dissolved in 1 ml of carbon tetrachloride, added with 13 mul of bromine, and then stirred under reflux. After 2 hours, the reaction mixture was added with 20 mul of pyridine, and further stirred for 23 hours under reflux. The reaction mixture was concentrated under reduced pressure, and the resulting residue was purified by silica gel column chromatography (hexane/ethyl acetate (4:1)) to obtain 34.8 mg of the title compound. Physicochemical properties of this compound (1) Molecular formula: C10H5BrN2 (2) Mass spectrum (EI): m/z 232 (M)+ (3) 1H NMR spectrum (300 MHz, CDCl3) delta (ppm): 7.88 (dd, quinoline), 8.16 (d, quinoline), 8.19 (d, quinoline), 8.39 (dd, quinoline), 9.04 (d, quinoline).
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