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[ CAS No. 253801-04-6 ] {[proInfo.proName]}

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Chemical Structure| 253801-04-6
Chemical Structure| 253801-04-6
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Product Details of [ 253801-04-6 ]

CAS No. :253801-04-6 MDL No. :MFCD06738280
Formula : C8H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :YJKMYHNMBGQQQZ-UHFFFAOYSA-N
M.W : 146.15 Pubchem ID :21250644
Synonyms :

Calculated chemistry of [ 253801-04-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.48
TPSA : 45.75 ?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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.69
Log Po/w (XLOGP3) : 1.15
Log Po/w (WLOGP) : 1.38
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 2.17
Consensus Log Po/w : 1.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.01
Solubility : 1.43 mg/ml ; 0.00977 mol/l
Class : Soluble
Log S (Ali) : -1.71
Solubility : 2.88 mg/ml ; 0.0197 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.213 mg/ml ; 0.00146 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.03

Safety of [ 253801-04-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 253801-04-6 ]

* 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 [ 253801-04-6 ]

[ 253801-04-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 253801-04-6 ]
  • [ 1569-16-0 ]
  • C17H12N4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With toluene-4-sulfonamide; In toluene; at 110℃; : A mixture of <strong>[1569-16-0]2-methyl-1,8-naphthyridine</strong> (250 mg, 1.734 mmol), 1H-indazole-5-carbaldehyde (253 mg, 1.734 mmol) and 4-methylbenzenesulfonamide (297 mg, 1.734 mmol) in toluene (4 mL) was heated at 110 °C overnight. The reaction was cooled to rt and diluted with EtOAc (15 mL). The solid was collected via filtering and rinsed with EtOAc (2 x 2 mL) and dried in vacuum to afford Intermediate E2A (415 mg, 1.524 mmol, 88percent yield). The crude product was used in the next reaction without further purification. LCMS (ES): m/z 273.2 [M+H]+.
  • 2
  • [ 253801-04-6 ]
  • [ 98121-41-6 ]
  • [ 1619884-78-4 ]
YieldReaction ConditionsOperation in experiment
65% With acetic acid; In ethanol;pH 4 - 5;Reflux; General procedure: A solution of the corresponding 1H-indazole-5-carbaldehyde(2), 1-methyl-1H-indazole-5-carbaldehyde (9) or 1-(2-methoxyethyl)-1H-indazole-5-carbaldehyde (10) (1.0 equiv.),different substituted anilines 3e6 (1.1 equiv.) and acetic acid(0.1 mL/mmol, pH 4e5) in ethanol (3.0 mL/mmol) was stirred underreflux until a precipitation took place. After cooling to roomtemperature, the reaction mixture was sonificated until completeprecipitation. The precipitate formed was filtered and dried at70 C. The crude product was purified by column chromatographyon silica gel (mobile phase: dichloromethane/MeOH 9/1 v/v) andrecrystallized three times from petroleum ether/dichloromethane.
  • 3
  • [ 1619884-78-4 ]
  • [ 253801-04-6 ]
  • [ 98121-41-6 ]
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