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[ CAS No. 55499-44-0 ] {[proInfo.proName]}

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Chemical Structure| 55499-44-0
Chemical Structure| 55499-44-0
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Product Details of [ 55499-44-0 ]

CAS No. :55499-44-0 MDL No. :MFCD02683101
Formula : C8H11BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :TYONHSPZXLFWKI-UHFFFAOYSA-N
M.W : 149.98 Pubchem ID :4198739
Synonyms :

Calculated chemistry of [ 55499-44-0 ]

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 : 1.44

Safety of [ 55499-44-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P273-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H413 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 55499-44-0 ]

* 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 [ 55499-44-0 ]
  • Downstream synthetic route of [ 55499-44-0 ]

[ 55499-44-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 5419-55-6 ]
  • [ 583-70-0 ]
  • [ 55499-44-0 ]
YieldReaction ConditionsOperation in experiment
15.4 g
Stage #1: With magnesium In tetrahydrofuran for 2 h; Inert atmosphere
Stage #2: With hydrogenchloride In water
Magnesium in a reaction vessel equipped with a dropping funnel 3.42 g (0.140 mol) was added tetrahydrofuran 9 mL. After nitrogen purging the system was added dropwise a solution of the equation (I-4-1) with the compound represented by 20.0 g (0.108 mol) in tetrahydrofuran 60 mL, to prepare a Grignard reagent. After stirring for 2 hours, it was added dropwise trimethyl borate 14.6 g (0.140 mol). After stirring for 2 h, and stirred for 1 h with hydrochloric acid. By the separation process to the organic layer and distilling off the solvent was washed with brine, to give a formula (I-4-2) with the compound represented by 15.4 g (0.103 mol).
Reference: [1] Patent: JP2015/110532, 2015, A, . Location in patent: Paragraph 0132-0133
  • 2
  • [ 13675-18-8 ]
  • [ 583-70-0 ]
  • [ 55499-44-0 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 4, p. 1842 - 1851
  • 3
  • [ 7732-18-5 ]
  • [ 55499-44-0 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1901, vol. 315, p. 25
  • 4
  • [ 7732-18-5 ]
  • [ 55499-44-0 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1901, vol. 315, p. 25
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