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[ CAS No. 265664-52-6 ] {[proInfo.proName]}

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Chemical Structure| 265664-52-6
Chemical Structure| 265664-52-6
Structure of 265664-52-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 265664-52-6 ]

CAS No. :265664-52-6 MDL No. :MFCD03452784
Formula : C9H13BO4 Boiling Point : -
Linear Structure Formula :- InChI Key :ODKMFCPXFMQWHA-UHFFFAOYSA-N
M.W : 196.01 Pubchem ID :23508303
Synonyms :

Calculated chemistry of [ 265664-52-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.46
TPSA : 58.92 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) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.65
Log Po/w (WLOGP) : -0.61
Log Po/w (MLOGP) : -0.2
Log Po/w (SILICOS-IT) : -0.53
Consensus Log Po/w : -0.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.45
Solubility : 6.92 mg/ml ; 0.0353 mol/l
Class : Very soluble
Log S (Ali) : -1.46
Solubility : 6.75 mg/ml ; 0.0344 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.97
Solubility : 2.1 mg/ml ; 0.0107 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 265664-52-6 ]

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 [ 265664-52-6 ]

* 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 [ 265664-52-6 ]
  • Downstream synthetic route of [ 265664-52-6 ]

[ 265664-52-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 959972-40-8 ]
  • [ 265664-52-6 ]
YieldReaction ConditionsOperation in experiment
875 mg With sodium periodate; ammonium acetate; water In acetone at 20℃; for 36 h; STEP 3: A stirred solution of E33 (3.47 g, 12.50 mmol) and acetone (75 mL) was treated with a solution of ammonium acetate (4 equiv., 3.85 g, 49.9 mmol) in water (75 mL). Sodium periodate (4 equiv., 10.7 g, 49.9 mmol) was then added portionwise. The yellow/white suspension was vigourously stirred at room temperature for 36 hours. The mixture was then filtered, and the insoluble material was washed with ethyl acetate. The combined filtrates were evaporated under reduced pressure and the residue was extracted several times with ethyl acetate. The combined extracts were dried (MgSC^) and evaporated under reduced pressure to afford the crude product as a white solid. This was purified by chromatography (CombiFlash Rf. iso-hexane/EtOAc, 0percent to 70percent) to afford E34 as a white solid (875 mg). 1Hnmr(CDCl3): 8.14 (2H, d), 7.03(2H, d), 4.20 (2H, t), 3.79 (2H, t), 3.48 (3H, s)
Reference: [1] Patent: WO2014/135654, 2014, A1, . Location in patent: Page/Page column 39
  • 2
  • [ 39255-23-7 ]
  • [ 265664-52-6 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2004, vol. 52, # 5, p. 577 - 590
  • 3
  • [ 71597-85-8 ]
  • [ 265664-52-6 ]
Reference: [1] Patent: WO2014/135654, 2014, A1,
  • 4
  • [ 269409-70-3 ]
  • [ 265664-52-6 ]
Reference: [1] Patent: WO2014/135654, 2014, A1,
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