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[ CAS No. 84163-80-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 84163-80-4
Chemical Structure| 84163-80-4
Chemical Structure| 84163-80-4
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Quality Control of [ 84163-80-4 ]

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Product Details of [ 84163-80-4 ]

CAS No. :84163-80-4 MDL No. :MFCD24842811
Formula : C10H8ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :GAXWGAXWVVGHHI-UHFFFAOYSA-N
M.W : 193.63 Pubchem ID :21271234
Synonyms :

Calculated chemistry of [ 84163-80-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.88
TPSA : 33.12 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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 2.23
Log Po/w (MLOGP) : 1.78
Log Po/w (SILICOS-IT) : 2.91
Consensus Log Po/w : 2.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.76
Solubility : 0.337 mg/ml ; 0.00174 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 1.09 mg/ml ; 0.00563 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.15
Solubility : 0.0137 mg/ml ; 0.000071 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 84163-80-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 84163-80-4 ]

* 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 [ 84163-80-4 ]

[ 84163-80-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 84163-80-4 ]
  • [ 1260759-71-4 ]
YieldReaction ConditionsOperation in experiment
22 7-Chloroquinoline-8-carbaldehyde The bromo compound is solvolyzed to 7-chloro-8-(hydroxymethyl)quinoline by warming with excess alcoholic potassium hydroxide. To isolate the product, the reaction mixture is neutralized with hydrochloric acid, salts separated by filtration and the filtrate evaporated to dryness. The alcohol (1 g.) is dissolved in 10 ml. of methylene chloride and added dropwise to a slurry of 1.5 equivalents of pyridinum chlorochromate in 20 ml. of methylene chloride.
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