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[ CAS No. 499769-88-9 ] {[proInfo.proName]}

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Chemical Structure| 499769-88-9
Chemical Structure| 499769-88-9
Structure of 499769-88-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 499769-88-9 ]

CAS No. :499769-88-9 MDL No. :MFCD03095151
Formula : C8H9BO4 Boiling Point : -
Linear Structure Formula :- InChI Key :MCWPMXPNJVZOTP-UHFFFAOYSA-N
M.W : 179.97 Pubchem ID :4683195
Synonyms :

Calculated chemistry of [ 499769-88-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.14
TPSA : 58.92 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.54
Log Po/w (WLOGP) : -0.86
Log Po/w (MLOGP) : -0.64
Log Po/w (SILICOS-IT) : -0.48
Consensus Log Po/w : -0.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.57
Solubility : 4.83 mg/ml ; 0.0268 mol/l
Class : Very soluble
Log S (Ali) : -1.35
Solubility : 8.06 mg/ml ; 0.0448 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.32
Solubility : 8.63 mg/ml ; 0.048 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.73

Safety of [ 499769-88-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 499769-88-9 ]

* 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 [ 499769-88-9 ]

[ 499769-88-9 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 499769-88-9 ]
  • [ 940280-76-2 ]
  • C23H19NO5S [ No CAS ]
  • 2
  • [ 499769-88-9 ]
  • [ 1216771-56-0 ]
  • [ 1216771-89-9 ]
  • 3
  • methyl 3-acetoxy-2-methylene-5-phenylpent-4-ynoate [ No CAS ]
  • [ 499769-88-9 ]
  • [ 1618099-15-2 ]
  • 4
  • [ 499769-88-9 ]
  • [ 500732-79-6 ]
  • ethyl 1-benzyl-4-(2,3-dihydrobenzo[b][1,4]dioxin-5-yl)-1,2,5,6-tetrahydropyridine-3-carboxylate [ No CAS ]
  • 5
  • [ 499769-88-9 ]
  • [ 824-79-3 ]
  • C15H14O4S [ No CAS ]
  • 6
  • [ 187399-73-1 ]
  • [ 499769-88-9 ]
  • 5-(2,3-dihydrobenzo[b][1,4]dioxin-5-yl)-2,4-dimethyloxazole [ No CAS ]
  • 7
  • [ 499769-88-9 ]
  • (R)-5-bromo-1-isopropyl-N-(tetrahydrofuran-3-yl)-1H-pyrazolo[4,3-b]pyridin-7-amine [ No CAS ]
  • 5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-isopropyl-N-[(3R)-tetrahydrofuran-3-yl]pyrazolo[4,3-b]pyridin-7-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In 1,4-dioxane; water; at 90℃; for 16h; A solution of 5-bromo-l,3-dimethyl-7-pyrrolidin-l-yl-pyrazolo[4,3-b]pyridine (40 mg, 0.14 mmol), 2-ethoxy-3-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)pyridine (41 mg, 0.16 mmol), CS2CO3 (88 mg, 0.27) and Pd(dppf)CI2 (99 mg, 0.14 mmol) in dioxane (5 mL) and water (1 mL) was stirred at 90C for 16 hours. The reaction was concentrated .The residue was diluted with ethyl acetate (5 mL) and water (3 mL), filtered and extracted with ethyl acetate (5 mL x 3). The combined organic layers were washed with brine (5 mL x 2), dried over Na2SO4, filtered and concentrated. The residue was purified by silica gel column chromatography (petroleur ethyl acetate = 10:1~1:1) followed by further purification by preparative HPLC to afford the title compound. 1H-NMR (400 MHz, Chloroform-d): delta 8.28 (d, J = 7.2 Hz, 1H), 8.17 (d, J = 5.2 Hz, 1H), 7.45 (s, 1H), 7.03 (dd, J = 7.2, 5.2 Hz, 1H), 4.46 (q, J = 7.2Hz, 2H), 4.13 (s, 3H), 3.37-3.35 (m, 4H), 2.64 (s, 3H), 2.05- 2.02 (m, 4H), 1.42 (t, 7 = 7.2 Hz, 3H). LC-MS: tR = 1.9 min (Method K), m/z = 338.1 [M+H]+.
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