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[ CAS No. 16114-47-9 ] {[proInfo.proName]}

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Chemical Structure| 16114-47-9
Chemical Structure| 16114-47-9
Structure of 16114-47-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 16114-47-9 ]

CAS No. :16114-47-9 MDL No. :MFCD02677945
Formula : C5H8BNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :DIIFZCPZIRQDIJ-UHFFFAOYSA-N
M.W : 140.93 Pubchem ID :2734346
Synonyms :

Calculated chemistry of [ 16114-47-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.26
TPSA : 66.49 ?2

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) : -7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.07
Log Po/w (WLOGP) : -1.03
Log Po/w (MLOGP) : -1.38
Log Po/w (SILICOS-IT) : -0.83
Consensus Log Po/w : -0.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.06
Solubility : 12.2 mg/ml ; 0.0867 mol/l
Class : Very soluble
Log S (Ali) : -1.02
Solubility : 13.5 mg/ml ; 0.0955 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.88
Solubility : 18.7 mg/ml ; 0.132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.74

Safety of [ 16114-47-9 ]

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 [ 16114-47-9 ]

* 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 [ 16114-47-9 ]

[ 16114-47-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 16114-47-9 ]
  • [ 5467-57-2 ]
  • [ 1165799-84-7 ]
YieldReaction ConditionsOperation in experiment
75% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In 1,4-dioxane; water; at 140℃; for 0.25h;Inert atmosphere; Microwave irradiation; 2-Chloroquinoline-4-carboxylic acid (0.15 g, 0.72 mmol), 3,5-dimethylisoxazole-4-boronic acid (0.12 g, 0.87 mmol) and Pd(PPh3)4 (42 mg, 0.04 mmol) were added to a mixture of dioxane (2 mL) and a 1 M aq solution of K2CO3 (2 mL). The reaction mixture was degassed, sealed, and heated in a microwave reactor at 140 °C for 15 min. The reaction mixture was concentrated in vacuo to leave a residue which was purified by HPLC using a gradient of 30-100percent mobile phase A (100percent CH3CN) over 30 min (mobile phase B = 5percent CH3CN + 95percent 0.1 M NH4OAc) to give the intermediate carboxylic acid (148 mg, 75percent). m/z 269.6 (M+H)+. The intermediate carboxylic acid was then coupled to 4 using essentially the same method as for 17 to give the title compound as a solid. 1H NMR (400 MHz, DMSO-d6) delta 8.76 (t, J = 5.5 Hz, 1H), 8.12-8.04 (m, 2H), 7.83 (t, J = 7.3 Hz, 1H), 7.71-7.60 (m, 2H), 6.79 (s, 1H), 3.22 (t, J = 6.0 Hz, 2H), 2.77 (t, J = 6.1 Hz, 2H), 2.69 (s, 3H), 2.50 (s, 3H), 1.81 (d, J = 10.9 Hz, 2H), 1.72 (d, J = 11.6 Hz, 2H), 1.60-1.47 (m, 1H), 1.37 (s, 9H), 1.35-1.26 (m, 1H), 1.05-0.79 (m, 4H); HRMS (ESI) m/z calcd for C28H37N4O4 [M+H]+ 493.2815; found 493.2821.
  • 2
  • [ 16114-47-9 ]
  • [ 5467-57-2 ]
  • [ 1165797-26-1 ]
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