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[ CAS No. 313545-20-9 ] {[proInfo.proName]}

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Chemical Structure| 313545-20-9
Chemical Structure| 313545-20-9
Structure of 313545-20-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 313545-20-9 ]

CAS No. :313545-20-9 MDL No. :MFCD04115641
Formula : C7H8BClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BJPNVVXTUYMJPN-UHFFFAOYSA-N
M.W : 170.40 Pubchem ID :3744103
Synonyms :

Calculated chemistry of [ 313545-20-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.24
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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 0.33
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 0.34
Consensus Log Po/w : 0.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.709 mg/ml ; 0.00416 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 0.875 mg/ml ; 0.00513 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.29
Solubility : 0.882 mg/ml ; 0.00518 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 313545-20-9 ]

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 [ 313545-20-9 ]

* 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.

  • Downstream synthetic route of [ 313545-20-9 ]

[ 313545-20-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 313545-20-9 ]
  • [ 76-09-5 ]
  • [ 1688649-04-8 ]
YieldReaction ConditionsOperation in experiment
With Amberlyst 15 H+ ion-exchange resin In 2-methyltetrahydrofuran at 20℃; 23b.A The mixture of 4.26 g (3-chloro-2-methyl-phenyl)boronic acid (25.0 mmol) and 2.954 g 2,3-dimethylbutane-2,3-diol (25.0 mmol) was dissolved in 125 mL 2-Me-THF and 0.2 g dry Amberlyst 15 H ion-exchange resin (previously co-evaporated with toluene) was added and the mixture was stirred at room temperature until no further conversion wasobserved. The solution was filtered through a pad of celite, it was washed with 2-MeTHF and the filtrate was evaporated tinder reduced pressure to give 2-(3-chloro-2-methyl- phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane. The obtained material was used without further purification.
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