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[ CAS No. 76347-13-2 ] {[proInfo.proName]}

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Chemical Structure| 76347-13-2
Chemical Structure| 76347-13-2
Structure of 76347-13-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 76347-13-2 ]

CAS No. :76347-13-2 MDL No. :MFCD05663856
Formula : C9H19BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MECCSFDHAVAAAW-UHFFFAOYSA-N
M.W : 170.06 Pubchem ID :12727711
Synonyms :

Calculated chemistry of [ 76347-13-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.32
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.58
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 1.11
Consensus Log Po/w : 1.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.598 mg/ml ; 0.00352 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.412 mg/ml ; 0.00242 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.3
Solubility : 0.86 mg/ml ; 0.00506 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.77

Safety of [ 76347-13-2 ]

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 [ 76347-13-2 ]

* 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 [ 76347-13-2 ]
  • Downstream synthetic route of [ 76347-13-2 ]

[ 76347-13-2 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 75-26-3 ]
  • [ 76347-13-2 ]
YieldReaction ConditionsOperation in experiment
61% With magnesium In tetrahydrofuran at 25℃; for 3 h; Inert atmosphere General procedure: To a solution containing 4-IboxBpin (0.651 g,2.0 mmol) and anhydrous THF (8 mL) under Ar, Mg turnings (0.048 g,2.0 mmol) were added. The corresponding halide reagent (2.0 mmol) wasthen introduced dropwise over 5 min with constant stirring at 25 C. Thereaction was complete after 3 h, as evidenced by the disappearance of4-IboxBpin (d +21.6) via 11B NMR. 1 M HCl (3 mL) was then added to thereaction flask and left to stir for 5 min. The reaction mixture was thentransferred to a separatory funnel and extracted with diethyl ether(3 15 mL). The combined organic layers were dried over anhydrous MgSO4,filtered, and dried in vacuo, (25 C, 1 Torr) to afford the correspondingpinacolboronate.
Reference: [1] Tetrahedron Letters, 2015, vol. 56, # 23, p. 3032 - 3033
  • 2
  • [ 76-09-5 ]
  • [ 80041-89-0 ]
  • [ 76347-13-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 50, p. 12444 - 12448[2] Angew. Chem., 2012, vol. 124, # 50, p. 12612 - 12616,5
[3] Advanced Synthesis and Catalysis, 2011, vol. 353, # 11-12, p. 1985 - 1992
[4] Chemical Communications, 2012, vol. 48, # 9, p. 1230 - 1232
  • 3
  • [ 76-09-5 ]
  • [ 76347-13-2 ]
Reference: [1] Patent: US5736535, 1998, A,
  • 4
  • [ 1068-55-9 ]
  • [ 25015-63-8 ]
  • [ 14989-29-8 ]
  • [ 76347-13-2 ]
Reference: [1] Patent: WO2013/16185, 2013, A1, . Location in patent: Paragraph 0123
  • 5
  • [ 25015-63-8 ]
  • [ 76347-13-2 ]
Reference: [1] Tetrahedron Letters, 2015, vol. 56, # 23, p. 3032 - 3033
  • 6
  • [ 1068-55-9 ]
  • [ 25015-63-8 ]
  • [ 76347-13-2 ]
Reference: [1] Heterocycles, 2012, vol. 86, # 1, p. 331 - 341
  • 7
  • [ 1068-55-9 ]
  • [ 25015-63-8 ]
  • [ 786596-02-9 ]
  • [ 76347-13-2 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 23, p. 9602 - 9610
  • 8
  • [ 76347-13-2 ]
  • [ 302554-80-9 ]
  • [ 302554-81-0 ]
Reference: [1] Chemistry - A European Journal, 2008, vol. 14, # 36, p. 11328 - 11342
  • 9
  • [ 76347-13-2 ]
  • [ 198964-46-4 ]
  • [ 196207-58-6 ]
Reference: [1] Macromolecules, 2005, vol. 38, # 2, p. 244 - 253
  • 10
  • [ 57102-42-8 ]
  • [ 76347-13-2 ]
  • [ 785051-54-9 ]
Reference: [1] Chinese Journal of Chemistry, 2017, vol. 35, # 10, p. 1559 - 1568
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