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[ CAS No. 149104-90-5 ] {[proInfo.proName]}

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Chemical Structure| 149104-90-5
Chemical Structure| 149104-90-5
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Product Details of [ 149104-90-5 ]

CAS No. :149104-90-5 MDL No. :MFCD01074667
Formula : C8H9BO3 Boiling Point : -
Linear Structure Formula :- InChI Key :OBQRODBYVNIZJU-UHFFFAOYSA-N
M.W : 163.97 Pubchem ID :3702122
Synonyms :

Calculated chemistry of [ 149104-90-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.46
TPSA : 57.53 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) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.51
Log Po/w (WLOGP) : -0.43
Log Po/w (MLOGP) : -0.03
Log Po/w (SILICOS-IT) : -0.43
Consensus Log Po/w : -0.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.42
Solubility : 6.29 mg/ml ; 0.0384 mol/l
Class : Very soluble
Log S (Ali) : -1.29
Solubility : 8.44 mg/ml ; 0.0515 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.61
Solubility : 3.98 mg/ml ; 0.0243 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 149104-90-5 ]

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 [ 149104-90-5 ]

* 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 [ 149104-90-5 ]
  • Downstream synthetic route of [ 149104-90-5 ]

[ 149104-90-5 ] Synthesis Path-Upstream   1~20

  • 1
  • [ 149104-90-5 ]
  • [ 6322-56-1 ]
  • [ 98-86-2 ]
  • [ 100-19-6 ]
  • [ 99-93-4 ]
Reference: [1] Chemical Research in Toxicology, 2011, vol. 24, # 5, p. 687 - 697
  • 2
  • [ 589-87-7 ]
  • [ 149104-90-5 ]
  • [ 5731-01-1 ]
Reference: [1] Catalysis Communications, 2015, vol. 69, p. 11 - 15
  • 3
  • [ 106-37-6 ]
  • [ 5720-05-8 ]
  • [ 149104-90-5 ]
  • [ 613-33-2 ]
  • [ 50670-49-0 ]
  • [ 5731-01-1 ]
  • [ 787-69-9 ]
  • [ 5748-38-9 ]
Reference: [1] Organometallics, 2014, vol. 33, # 12, p. 3108 - 3118
  • 4
  • [ 149104-90-5 ]
  • [ 1788-10-9 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 29, p. 10638 - 10641
  • 5
  • [ 62-53-3 ]
  • [ 149104-90-5 ]
  • [ 23600-83-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2015, vol. 54, # 22, p. 6587 - 6590[2] Angew. Chem., 2015, vol. 127, # 22, p. 6687 - 6690,4
[3] Organic letters, 2001, vol. 3, # 13, p. 2077 - 2079
  • 6
  • [ 1173922-30-9 ]
  • [ 1351956-00-7 ]
  • [ 149104-90-5 ]
YieldReaction ConditionsOperation in experiment
61% With air In aq. phosphate buffer; N,N-dimethyl-formamide at 20℃; for 120 h; Microbiological reaction; Enzymatic reaction General procedure: The appropriate racemic alcohol (0.5 mmol) diluted in dimethylformamide (2 mL) was added under sterile conditions into 500 mL Erlenmeyer flask containing 8.2 g of wet cells resuspended in 100 mL phosphate buffer solution (pH 7.0, 100 mmol/L). The reaction was maintained at 20 °C and 400 rpm, for 120 h. The reaction mixture was extracted for 24 h using a continuous liquid–liquid extractor with dichloromethane (300 mL). The organic layer was dried over MgSO4 and solvent evaporated under reduced pressure. Crude products were purified by column chromatography using n-hexane/ethyl acetate as eluent.
Reference: [1] Journal of Molecular Catalysis B: Enzymatic, 2014, vol. 110, p. 117 - 125
  • 7
  • [ 13675-18-8 ]
  • [ 13329-40-3 ]
  • [ 149104-90-5 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 20, p. 5248 - 5251
[2] Journal of Organic Chemistry, 2018, vol. 83, # 4, p. 1842 - 1851
  • 8
  • [ 2156-04-9 ]
  • [ 149104-90-5 ]
YieldReaction ConditionsOperation in experiment
89 %Chromat. at 80℃; for 24 h; In the air, 25 ml reaction flask by sequentially adding ferrous iodide (0.05mmol), ene 1v (0.5mmol), three (three trimethylsiloxy) silane (2.0mmol), cyclopentanol (2.0 ml). After mixing at room temperature, the reaction mixture is 80 °C lower reaction 24h. The end of the reaction, adding ammonia water (0.5 ml), and stirring 1h. Then, the addition of water 5 ml, and extraction with ethyl ether (5 ml × 3), the combined organic phase, pressure reducing evaporate the solvent column chromatography separation to obtain yield 89percent.
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 41, p. 12712 - 12717[2] Angew. Chem., 2017, vol. 129, p. 12886 - 12891,6
[3] Patent: CN106748690, 2017, A, . Location in patent: Paragraph 0091; 0092; 0093
  • 9
  • [ 518336-20-4 ]
  • [ 149104-90-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2010, vol. 49, # 16, p. 2883 - 2887
  • 10
  • [ 13675-18-8 ]
  • [ 99-92-3 ]
  • [ 149104-90-5 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 22, p. 6608 - 6612
  • 11
  • [ 99-90-1 ]
  • [ 149104-90-5 ]
Reference: [1] European Journal of Organic Chemistry, 2000, # 23, p. 3825 - 3834
[2] Journal of the American Chemical Society, 2012, vol. 134, # 28, p. 11667 - 11673
[3] Journal of Organic Chemistry, 2013, vol. 78, # 13, p. 6427 - 6439
  • 12
  • [ 13329-40-3 ]
  • [ 149104-90-5 ]
Reference: [1] Synlett, 2001, # 2, p. 266 - 268
  • 13
  • [ 13675-18-8 ]
  • [ 99-90-1 ]
  • [ 149104-90-5 ]
Reference: [1] Organic Process Research and Development, 2017, vol. 21, # 11, p. 1859 - 1863
[2] Journal of Organic Chemistry, 2018, vol. 83, # 4, p. 1842 - 1851
  • 14
  • [ 13675-18-8 ]
  • [ 350-47-0 ]
  • [ 149104-90-5 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 22, p. 6608 - 6612
  • 15
  • [ 61390-40-7 ]
  • [ 149104-90-5 ]
Reference: [1] European Journal of Organic Chemistry, 2000, # 23, p. 3825 - 3834
  • 16
  • [ 171364-81-1 ]
  • [ 1351956-00-7 ]
  • [ 149104-90-5 ]
Reference: [1] Journal of Molecular Catalysis B: Enzymatic, 2014, vol. 110, p. 117 - 125
  • 17
  • [ 99-92-3 ]
  • [ 149104-90-5 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 22, p. 6608 - 6612
  • 18
  • [ 149104-90-5 ]
  • [ 518336-20-4 ]
Reference: [1] Organic Letters, 2009, vol. 11, # 14, p. 3052 - 3055
[2] Angewandte Chemie - International Edition, 2010, vol. 49, # 16, p. 2883 - 2887
[3] Journal of the American Chemical Society, 2006, vol. 128, # 30, p. 9634 - 9635
  • 19
  • [ 67-68-5 ]
  • [ 149104-90-5 ]
  • [ 552846-23-8 ]
Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 2, p. 887 - 892
  • 20
  • [ 676-58-4 ]
  • [ 149104-90-5 ]
  • [ 886593-45-9 ]
Reference: [1] Patent: WO2009/70873, 2009, A1, . Location in patent: Page/Page column 70-71
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