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[ CAS No. 52430-43-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 52430-43-0
Chemical Structure| 52430-43-0
Structure of 52430-43-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 52430-43-0 ]

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Product Details of [ 52430-43-0 ]

CAS No. :52430-43-0 MDL No. :MFCD10697835
Formula : C10H10N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :POVSMFKXVSNGSU-UHFFFAOYSA-N
M.W : 158.20 Pubchem ID :12548157
Synonyms :

Calculated chemistry of [ 52430-43-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.05
TPSA : 24.92 ?2

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) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 2.04
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : 2.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.349 mg/ml ; 0.0022 mol/l
Class : Soluble
Log S (Ali) : -2.19
Solubility : 1.02 mg/ml ; 0.00644 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.13
Solubility : 0.0118 mg/ml ; 0.0000748 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 52430-43-0 ]

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

Application In Synthesis of [ 52430-43-0 ]

* 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 [ 52430-43-0 ]

[ 52430-43-0 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 91-22-5 ]
  • [ 74-89-5 ]
  • [ 52430-43-0 ]
  • 2
  • [ 612-62-4 ]
  • [ 74-89-5 ]
  • [ 52430-43-0 ]
  • 3
  • [ 52430-43-0 ]
  • [ 74-88-4 ]
  • 1-methyl-2-methylamino-quinolinium; iodide [ No CAS ]
  • 4
  • [ 52430-43-0 ]
  • [ 712266-97-2 ]
  • 5
  • [ 123-39-7 ]
  • [ 612-62-4 ]
  • [ 52430-43-0 ]
  • 6
  • [ 52430-43-0 ]
  • 2-(Methylamino)quinoline 1-oxide [ No CAS ]
  • 7
  • [ 18714-34-6 ]
  • [ 74-89-5 ]
  • [ 52430-43-0 ]
  • 10
  • [ 75-44-5 ]
  • [ 52430-43-0 ]
  • [ 35303-76-5 ]
  • [ 52430-44-1 ]
YieldReaction ConditionsOperation in experiment
With pyridine; sodium acetate; In water; acetone; benzene; (a) 4-(beta-N'-2-quinolyl-N'-methylureidoethyl)-benzene-sulfonamide 76.5 Grams of <strong>[52430-43-0]2-methylaminoquinoline</strong> were mixed in 600 ml of absolute benzene with 39.5 g of pyridine and, while cooling with ice and stirring, treated with 49 g of phosgene. Stirring was continued for 1 hour, the salt precipitated was suction-filtered and washed well with benzene. The filtrate was evaporated, the residue taken up in 100 ml of acetone and added dropwise, while stirring and cooling with ice, to a mixture which contained in 290 ml of water 0.36 mol of 4-(beta-aminoethyl)-benzenesulfonamide and 0.72 mol of sodium acetate and was mixed with 290 ml of acetone. Stirring was continued for about 1 hour, the mixture was mixed with water, suction-filtered and recrystallized from ethanol - dimethylformamide. The reaction product obtained melted at 185-187 C.
  • 11
  • [ 52430-43-0 ]
  • [ 93379-48-7 ]
  • (1R,7R)-9,9-dimethyl-4-(N-methyl-2-quinolylamino)-2,2,6,6-tetraphenyl-3,5,8,10-tetraoxa-4-phosphabicyclo[5.3.0]decane [ No CAS ]
  • 12
  • [ 52430-43-0 ]
  • phenyl (6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)carbamic acid ester [ No CAS ]
  • 3-(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-1-methyl-1-(quinoline-2-yl)urea [ No CAS ]
YieldReaction ConditionsOperation in experiment
8.1 mg With triethylamine; In N,N-dimethyl-formamide; at 50℃; The final product 03 (20 mg, 0.062 mmol), 3-aminopyrazolo [1,5-a] pyrimidine (25 mg, 0.186 mmol) and Et3N (25 mg, 0.25 mmol) were weighed into a bottle,Add 2 mL of DMF to dissolve the reaction reagent.The reaction was heated at 50 C overnight.The crude reaction product was directly purified by reverse-phase HPLC to obtain the target compound YC128 (32.2 mg).
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