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[ CAS No. 100379-00-8 ] {[proInfo.proName]}

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Chemical Structure| 100379-00-8
Chemical Structure| 100379-00-8
Structure of 100379-00-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 100379-00-8 ]

CAS No. :100379-00-8 MDL No. :MFCD01009693
Formula : C8H11BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZXDTWWZIHJEZOG-UHFFFAOYSA-N
M.W : 149.98 Pubchem ID :583322
Synonyms :

Calculated chemistry of [ 100379-00-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.2
TPSA : 40.46 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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.56
Log Po/w (WLOGP) : -0.02
Log Po/w (MLOGP) : 0.94
Log Po/w (SILICOS-IT) : 0.15
Consensus Log Po/w : 0.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.09
Solubility : 1.22 mg/ml ; 0.00812 mol/l
Class : Soluble
Log S (Ali) : -2.02
Solubility : 1.43 mg/ml ; 0.00956 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.04
Solubility : 1.36 mg/ml ; 0.00904 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 100379-00-8 ]

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 [ 100379-00-8 ]

* 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.

  • Upstream synthesis route of [ 100379-00-8 ]
  • Downstream synthetic route of [ 100379-00-8 ]

[ 100379-00-8 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 100379-00-8 ]
  • [ 443-88-9 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 23, p. 11794 - 11797
  • 2
  • [ 33035-41-5 ]
  • [ 100379-00-8 ]
  • [ 443-88-9 ]
  • [ 392-69-8 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 19, p. 5134 - 5137
  • 3
  • [ 100379-00-8 ]
  • [ 608-28-6 ]
YieldReaction ConditionsOperation in experiment
78% With iodine; potassium carbonate In acetonitrile at 80℃; for 12 h; Inert atmosphere; Schlenk technique; Sealed tube General procedure: Arylboronic acid 1 (0.5 mmol) and K2CO3 (1 mmol, 138.0mg) were added to a 20 mL Schlenk-tube equipped with amagnetic stir bar. The tube was evacuated twice and backfilledwith N2. MeCN (2 mL) and I2 (0.75 mmol, 191 mg)were added to the tube at r.t. under a stream of N2, and thetube was sealed and placed into a pre-heated oil bath at 80 °Cfor 8–12 h. The resulting solution was cooled to r.t. and H2O(10 mL) was added. The aq layer was extracted with EtOAc (3 × 5 mL). For products 2s and 2t, HCl (1 M) was added tothe aq solution until pH 2 before extraction. The combinedorganic phase was dried over anhydrous Na2SO4, filteredand concentrated by rotary evaporation. Purification of theresidue by column chromatography on silica gel providedthe desired product 2a–v
Reference: [1] Synlett, 2014, vol. 25, # 7, p. 995 - 1000
  • 4
  • [ 100379-00-8 ]
  • [ 6781-98-2 ]
Reference: [1] Organic Letters, 2010, vol. 12, # 6, p. 1192 - 1195
[2] RSC Advances, 2017, vol. 7, # 2, p. 764 - 770
  • 5
  • [ 100379-00-8 ]
  • [ 81-20-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 17, p. 4828 - 4832
[2] RSC Advances, 2013, vol. 3, # 48, p. 25602 - 25604
[3] Organic Letters, 2012, vol. 14, # 7, p. 1736 - 1739
  • 6
  • [ 100379-00-8 ]
  • [ 70-55-3 ]
  • [ 4703-15-5 ]
Reference: [1] RSC Advances, 2014, vol. 4, # 24, p. 12119 - 12126
  • 7
  • [ 7732-18-5 ]
  • [ 100379-00-8 ]
YieldReaction ConditionsOperation in experiment
95% at 25℃; for 0.333333 h; General procedure: In a flask containing the appropriate potassiumorganotrifluoroborate (0.5 mmol) in distilled water(1 mL) was added montmorillonite K10 (150percent m/m). Themixture was stirred for the time indicated in Scheme 1at room temperature. After this period, the mixture wasextracted with EtOAc (3 × 10 mL) and the organic phasewas washed with water (2 × 15 mL). The organic phasewas dried over anhydrous MgSO4, filtered and the solventwas removed in vacuo to yield the corresponding boronicacids 2a-o.
Reference: [1] Journal of the Brazilian Chemical Society, 2018, vol. 29, # 9, p. 1777 - 1785
  • 8
  • [ 121-43-7 ]
  • [ 576-22-7 ]
  • [ 100379-00-8 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 16, p. 4250 - 4253
  • 9
  • [ 576-22-7 ]
  • [ 100379-00-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 3, p. 747 - 750
[2] Collection of Czechoslovak Chemical Communications, 2004, vol. 69, # 6, p. 1325 - 1344
[3] Journal of the American Chemical Society, 2012, vol. 134, # 28, p. 11667 - 11673
[4] Chemistry - A European Journal, 2013, vol. 19, # 46, p. 15565 - 15571
[5] Organic Letters, 2014, vol. 16, # 17, p. 4662 - 4665
  • 10
  • [ 121-43-7 ]
  • [ 21450-64-6 ]
  • [ 100379-00-8 ]
Reference: [1] Patent: US6235740, 2001, B1,
  • 11
  • [ 139719-91-8 ]
  • [ 100379-00-8 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 2004, vol. 69, # 6, p. 1325 - 1344
[2] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 3, p. 747 - 750
[3] Chemistry - A European Journal, 2013, vol. 19, # 46, p. 15565 - 15571
[4] Organic Letters, 2014, vol. 16, # 17, p. 4662 - 4665
  • 12
  • [ 6781-98-2 ]
  • [ 100379-00-8 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 28, p. 11667 - 11673
[2] Organic Letters, 2012, vol. 14, # 18, p. 4814 - 4817,4
  • 13
  • [ 13675-18-8 ]
  • [ 576-22-7 ]
  • [ 100379-00-8 ]
Reference: [1] Organic Process Research and Development, 2017, vol. 21, # 11, p. 1859 - 1863
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