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[ CAS No. 170230-88-3 ] {[proInfo.proName]}

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Chemical Structure| 170230-88-3
Chemical Structure| 170230-88-3
Structure of 170230-88-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 170230-88-3 ]

CAS No. :170230-88-3 MDL No. :MFCD08061639
Formula : C8H9BO4 Boiling Point : -
Linear Structure Formula :- InChI Key :OEGYTHZGLBLPCE-UHFFFAOYSA-N
M.W : 179.97 Pubchem ID :18980142
Synonyms :

Calculated chemistry of [ 170230-88-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 48.19
TPSA : 77.76 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) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.72
Log Po/w (WLOGP) : -0.63
Log Po/w (MLOGP) : 0.2
Log Po/w (SILICOS-IT) : -0.89
Consensus Log Po/w : -0.12

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.62
Solubility : 4.33 mg/ml ; 0.024 mol/l
Class : Very soluble
Log S (Ali) : -1.93
Solubility : 2.11 mg/ml ; 0.0117 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.05
Solubility : 16.1 mg/ml ; 0.0895 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 170230-88-3 ]

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 [ 170230-88-3 ]

* 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 [ 170230-88-3 ]
  • Downstream synthetic route of [ 170230-88-3 ]

[ 170230-88-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 67-56-1 ]
  • [ 170230-88-3 ]
  • [ 876189-18-3 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 12, p. 3909 - 3913[2] Angew. Chem., 2016, p. 3977 - 3981,5
[3] Angewandte Chemie - International Edition, 2010, vol. 49, # 8, p. 1492 - 1495
[4] Patent: WO2014/144380, 2014, A1, . Location in patent: Page/Page column 110
  • 2
  • [ 76-09-5 ]
  • [ 170230-88-3 ]
  • [ 515131-35-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 12, p. 3909 - 3913[2] Angew. Chem., 2016, p. 3977 - 3981,5
  • 3
  • [ 121-43-7 ]
  • [ 7697-26-9 ]
  • [ 170230-88-3 ]
YieldReaction ConditionsOperation in experiment
33%
Stage #1: With n-butyllithium In tetrahydrofuran at -78℃; for 2 h; Inert atmosphere
Stage #2: at -78 - 20℃; Inert atmosphere
3-Bromo-4-methylbenzoic acid (11.00 g, 51.2 mmol) was dissolved in anhydrous THF (150 ml) under argon in a 500 ml 3-necked round bottom flask fitted with two dropping funnels and argon inlet. The stirred solution was cooled to -78°C and n-BuLi (1.6M in hexane, 60.7 ml, 97.0 mmol) was added drop wise from a dropping funnel (during lh). After completion of the addition, the solution was stirred at -78°C for another 1 h. To this, B(OMe)3 (17.7 ml, 159.0 mmol) was added slowly from a second dropping funnel. The mixture was stirred 1 h at -78°C and then warmed up to room temperature overnight. The solvent was evaporated under reduced pressure. The crude product was dissolved in ether and poured into aqueous HCI (IN). The mixture was extracted with ether (3 X 150 ml), and the combined organic layers were washed with brine, dried over anhydrous MgS04, filtered, and evaporated to dryness. The crude product was purified using an ISCO system (220 g silica column, hexane/EtOAc gradient and later DCM/MeOH gradient). The impurities washed off in hexane/EtOAc and the pure product eluted in MeOH/DCM (5:95) solvent mixture to give 3.3 g (33 percent yield) of pure SKC-01-126, 1H NMR (400 MHz, Acetone-d6) δ 12.10 (br s, 1H), 8.16 (s, 1H), 7.90 - 7.63 (m, 1H), 7.11 (d, J - 7.9 Hz, 1H), 2.42 (s, 3H).
Reference: [1] Angewandte Chemie - International Edition, 2010, vol. 49, # 8, p. 1492 - 1495
[2] Angewandte Chemie - International Edition, 2016, vol. 55, # 12, p. 3909 - 3913[3] Angew. Chem., 2016, p. 3977 - 3981,5
[4] Patent: WO2014/144380, 2014, A1, . Location in patent: Page/Page column 109; 110
  • 4
  • [ 515131-35-8 ]
  • [ 170230-88-3 ]
Reference: [1] Patent: WO2015/106292, 2015, A1, . Location in patent: Paragraph 00311; 00312
  • 5
  • [ 82998-57-0 ]
  • [ 170230-88-3 ]
  • [ 99-94-5 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 2, p. 795 - 809
  • 6
  • [ 170230-88-3 ]
  • [ 882679-40-5 ]
Reference: [1] Patent: WO2014/144380, 2014, A1,
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