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[ CAS No. 1246765-28-5 ] {[proInfo.proName]}

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Chemical Structure| 1246765-28-5
Chemical Structure| 1246765-28-5
Structure of 1246765-28-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1246765-28-5 ]

CAS No. :1246765-28-5 MDL No. :MFCD16036561
Formula : C8H8BNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :UWJIVYCLHMPFPZ-UHFFFAOYSA-N
M.W : 192.96 Pubchem ID :57415809
Synonyms :

Calculated chemistry of [ 1246765-28-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 53.09
TPSA : 78.79 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) : -7.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.22
Log Po/w (WLOGP) : -1.87
Log Po/w (MLOGP) : -1.16
Log Po/w (SILICOS-IT) : -1.11
Consensus Log Po/w : -0.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.15
Solubility : 13.7 mg/ml ; 0.071 mol/l
Class : Very soluble
Log S (Ali) : -0.98
Solubility : 20.3 mg/ml ; 0.105 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.52
Solubility : 5.77 mg/ml ; 0.0299 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 1246765-28-5 ]

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

Application In Synthesis of [ 1246765-28-5 ]

* 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.

  • Upstream synthesis route of [ 1246765-28-5 ]
  • Downstream synthetic route of [ 1246765-28-5 ]

[ 1246765-28-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 943994-02-3 ]
  • [ 1246765-28-5 ]
YieldReaction ConditionsOperation in experiment
66% With hydrogenchloride; water In acetonitrile at 20℃; for 16 h; Step 2: 3-oxo-3,4-dihvdro-2H-benzorbiri .41oxazin-6-vlboronic acid; A mixture of 6-(4,4,5,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)-2H-benzo[b][1 ,4]oxazin-3(4H)-one (500 mg, 1.82 mmol), polymer supported phenyl boronic acid (2200 mg, 6.4 mmol), 1 M aqueous hydrochloric acid (132 mg, 3.63 mmol) in acetonitrile (12 ml_) was stirred at room temperature 16 h. The reaction mixture was filtered and concentrated to yield the title compound as a solid (232 mg, 66percent). 1 H NMR (400 MHz, METHANOL-dΛ) δ ppm 4.79 (2 H, s), 6.94 (1 H, d, J=8.0 Hz), 7.18 (1 H, d, J=1.2 Hz), 7.27 (1 H, dd, J=8.0, 1.4 Hz).
Reference: [1] Patent: WO2010/116282, 2010, A1, . Location in patent: Page/Page column 56
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