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[ CAS No. 13922-41-3 ] {[proInfo.proName]}

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Chemical Structure| 13922-41-3
Chemical Structure| 13922-41-3
Structure of 13922-41-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13922-41-3 ]

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Product Details of [ 13922-41-3 ]

CAS No. :13922-41-3 MDL No. :MFCD00019722
Formula : C10H9BO2 Boiling Point : -
Linear Structure Formula :(HO)2BC10H7 InChI Key :HUMMCEUVDBVXTQ-UHFFFAOYSA-N
M.W : 171.99 Pubchem ID :254532
Synonyms :
Chemical Name :Naphthalen-1-ylboronic acid

Calculated chemistry of [ 13922-41-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.77
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.08
Log Po/w (WLOGP) : 0.52
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 0.34
Consensus Log Po/w : 0.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.328 mg/ml ; 0.00191 mol/l
Class : Soluble
Log S (Ali) : -2.56
Solubility : 0.474 mg/ml ; 0.00276 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.189 mg/ml ; 0.0011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 13922-41-3 ]

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 [ 13922-41-3 ]

* 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.

  • Downstream synthetic route of [ 13922-41-3 ]

[ 13922-41-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 109179-31-9 ]
  • [ 13922-41-3 ]
  • C18H14O [ No CAS ]
  • C18H14O [ No CAS ]
  • 2
  • [ 109179-31-9 ]
  • [ 13922-41-3 ]
  • (R)-3-methyl-2-(naphthalen-1-yl)benzaldehyde [ No CAS ]
  • 3-methyl-2-(naphthalen-1-yl)benzaldehyde [ No CAS ]
  • 4
  • [ 68500-37-8 ]
  • [ 13922-41-3 ]
  • 7-methoxy-4-(naphthalen-1-yl)quinoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% With potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); 1-(7-benzofuranyl)-2-di(3,5-di-tert-butyl-4-methoxyphenyl)phosphinenaphthalene; In toluene; at 80℃; for 10h;Glovebox; Inert atmosphere; In a glove box, 1.0 mmol of a halogenated aromatic or heterocyclic aromatic hydrocarbon compound, 2.0 mmol of 1-naphthylboronic acid, Pd2 (dba) 3, a phosphine ligand and 3.0 mmol of potassium phosphate were charged in 7 mL of anhydrous toluene under nitrogen,After heating to 80 ° C, the reaction was carried out for a period of time. The results are shown in Table 1. The amount of Pd2 (dba) 3 and the phosphine ligand is divided into three types: (1) 0.25 molpercent Pd2 (dba) 3, 0.5 molpercent phosphine ligand, or (2) 0.5 molpercent Pd2 (dba) molpercent phosphine ligand, or (3) 1.0 molpercent Pd2 (dba) 3, 2.0 molpercent phosphine ligand, depending on the amount of ligand used in Table 1.
81% With potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); C38H31O5P; In toluene; at 80℃; for 8h;Inert atmosphere; Glovebox; General procedure: In the glove box, Sm5 (0.1 mmol, 1.0 equiv), Sm2 (0.2 mmol, 2.0 equiv), K3PO4 (0.3 mmol, 3.0 equiv), Pd2(dba)3 (1.0percent mmol), (±)-8A (2.0percent mmol) and toluene (4.0mL) were added into a 25 mL single-necked flask, the reaction was stirred at 80 deg. C under nitrogen for 8 hours.
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