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[ CAS No. 28691-49-8 ] {[proInfo.proName]}

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Chemical Structure| 28691-49-8
Chemical Structure| 28691-49-8
Structure of 28691-49-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 28691-49-8 ]

CAS No. :28691-49-8 MDL No. :MFCD09027540
Formula : C8H4ClNO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NWWICAZKQSVOGE-UHFFFAOYSA-N
M.W : 197.58 Pubchem ID :55253790
Synonyms :

Calculated chemistry of [ 28691-49-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.98
TPSA : 63.33 ?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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.6
Log Po/w (XLOGP3) : 2.19
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 1.31
Log Po/w (SILICOS-IT) : 1.87
Consensus Log Po/w : 1.83

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.254 mg/ml ; 0.00129 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.139 mg/ml ; 0.000702 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.91
Solubility : 0.244 mg/ml ; 0.00123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.31

Safety of [ 28691-49-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 28691-49-8 ]

* 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 [ 28691-49-8 ]

[ 28691-49-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 28691-49-8 ]
  • furan-2,3,5(4H)-trione pyridine (1:1) [ No CAS ]
  • [ 30818-28-1 ]
  • 2
  • [ 50620-09-2 ]
  • [ 28691-49-8 ]
  • 4
  • [ 79-37-8 ]
  • [ 28691-49-8 ]
  • 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine [ No CAS ]
  • (6-Chlorobenzo[d]isoxazol-3-yl)(2-methyl-3-phenyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)methanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example 54 (6-Chlorobenzo[d]isoxazol-3-yl)(2-methyl-3-phenyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)methanone To a solution of <strong>[28691-49-8]6-chlorobenzo[d]isoxazole-3-carboxylic acid</strong> (52 mg, 0.263 mmol) in dichloromethane (600 muL) was added N,N-dimethylformamide (10 muL, 0.13 mmol, 0.948 g/mL) and oxalyl chloride (25 muL, 0.287 mmol, 1.45 g/mL) at 0 C. The reaction mixture was stirred at 0 C. for 5 min. To the reaction mixture was added 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine, Intermediate 1 (55 mg, 0.258 mmol) at 0 C. The reaction mixture was allowed to warm to room temperature and stirred for 18 h. The reaction mixture was diluted with water (2 mL) and extracted with ethyl acetate (2*5 mL). The combined organic layers were washed with 10% potassium bisulfate (1*5 mL), 1 M sodium carbonate (1*5 mL) and brine (1*5 mL), dried over magnesium sulfate, filtered and evaporated. The residue was purified by reverse phase HPLC to afford the title compound (14 mg, 0.036 mmol, 13%) as an off-white powder. MS (ESI): mass calcd. for C21H17ClN4O2, 392.1; m/z found, 393.1 [M+H]+. 1H NMR (500 MHz, DMSO-d6) delta 8.15-8.12 (m, 1H), 7.96 (d, J=8.5 Hz, 1H), 7.58-7.42 (m, 6H), 4.86 (s, 2H), 3.88-3.83 (m, 2H), 3.79 (s, 3H), 2.67-2.60 (m, 2H).
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