Alternatived Products of [ 676593-23-0 ]
Product Details of [ 676593-23-0 ]
CAS No. : 676593-23-0
MDL No. :
Formula :
C13 H17 BO2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : OYGZETQPYJJBKY-UHFFFAOYSA-N
M.W :
216.08
Pubchem ID : 24999077
Synonyms :
Calculated chemistry of [ 676593-23-0 ]
Physicochemical Properties
Num. heavy atoms :
16
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.38
Num. rotatable bonds :
2
Num. H-bond acceptors :
2.0
Num. H-bond donors :
0.0
Molar Refractivity :
67.87
TPSA :
18.46 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
Yes
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-5.03 cm/s
Lipophilicity
Log Po/w (iLOGP) :
0.0
Log Po/w (XLOGP3) :
3.64
Log Po/w (WLOGP) :
1.99
Log Po/w (MLOGP) :
1.93
Log Po/w (SILICOS-IT) :
2.39
Consensus Log Po/w :
1.99
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-3.62
Solubility :
0.052 mg/ml ; 0.000241 mol/l
Class :
Soluble
Log S (Ali) :
-3.72
Solubility :
0.0415 mg/ml ; 0.000192 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-3.96
Solubility :
0.0234 mg/ml ; 0.000108 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
1.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
2.93
Safety of [ 676593-23-0 ]
Application In Synthesis of [ 676593-23-0 ]
* 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.
Downstream synthetic route of [ 676593-23-0 ]
1
[ 22526-24-5 ]
[ 676593-23-0 ]
2,2-dimethyl-1-(4'-vinylbiphenyl-2-yl)propan-1-one
[ No CAS ]
2
[ 2156-04-9 ]
[ 126-30-7 ]
[ 676593-23-0 ]
Reference:
[1]Organic Letters,2020,vol. 22,p. 2756 - 2760
[2]Angewandte Chemie - International Edition,2019,vol. 58,p. 482 - 487
Angew. Chem.,2019,vol. 131,p. 492 - 497,6
[3]Journal of the American Chemical Society,2007,vol. 129,p. 6098 - 6099
[4]Angewandte Chemie - International Edition,2008,vol. 47,p. 5792 - 5795
[5]Green Chemistry,2013,vol. 15,p. 635 - 640
[6]Organic Letters,2017,vol. 19,p. 794 - 797
3
[ 941320-76-9 ]
[ 676593-23-0 ]
2,2-dimethyl-1-(4'-vinylbiphenyl-2-yl)propan-1-one
[ No CAS ]
4
[ 124-38-9 ]
[ 676593-23-0 ]
[ 1075-49-6 ]
Reference:
[1]Angewandte Chemie - International Edition,2008,vol. 47,p. 5792 - 5795
[2]Green Chemistry,2013,vol. 15,p. 635 - 640
[3]Chemical Communications,2012,vol. 48,p. 6292 - 6294
[4]Organic Letters,2008,vol. 10,p. 2697 - 2700
5
[ 2039-82-9 ]
[ 126-30-7 ]
[ 676593-23-0 ]
6
[ 116-14-3 ]
[ 676593-23-0 ]
[ 4714-11-8 ]
7
[ 1131-33-5 ]
[ 676593-23-0 ]
[ 1590366-87-2 ]
8
[ 694-59-7 ]
[ 676593-23-0 ]
[ 69135-05-3 ]
9
[ 66-71-7 ]
copper (I) tert-butoxide
[ No CAS ]
[ 676593-23-0 ]
C20 H15 CuN2
[ No CAS ]
10
[ 34143-82-3 ]
[ 676593-23-0 ]
C22 H19 N
[ No CAS ]
11
[ 34143-82-3 ]
[ 676593-23-0 ]
3-methyl-4'-vinyl-[1,1'-biphenyl]-2-carbaldehyde
[ No CAS ]
12
[ 2040-04-2 ]
[ 676593-23-0 ]
C17 H16 O2
[ No CAS ]
13
[ 13606-95-6 ]
[ 676593-23-0 ]
N-[1-(4-ethylphenyl)butyl]pyridin-2-amine
[ No CAS ]
14
C16 H18 N2
[ No CAS ]
[ 676593-23-0 ]
C22 H19 N
[ No CAS ]
15
C16 H18 N2
[ No CAS ]
[ 676593-23-0 ]
C16 H14 O
[ No CAS ]
16
C16 H15 F3 N2
[ No CAS ]
[ 676593-23-0 ]
C22 H16 F3 N
[ No CAS ]
17
C16 H15 F3 N2
[ No CAS ]
[ 676593-23-0 ]
C16 H11 F3 O
[ No CAS ]
18
[ 1221640-33-0 ]
[ 201230-82-2 ]
[ 676593-23-0 ]
(2-(pyridin-2-yl)phenyl)(4-vinylphenyl)methanone
[ No CAS ]
19
C15 H24 O
[ No CAS ]
[ 676593-23-0 ]
C23 H30 O
[ No CAS ]
C23 H30 O
[ No CAS ]
20
[ 24424-99-5 ]
[ 676593-23-0 ]
[ 74-88-4 ]
[ 1076-96-6 ]
Yield Reaction Conditions Operation in experiment
74%
General procedure: A 15 mL Schlenk tube equipped with a stirrer bar was chargedwith CuCl (10 mol%), L7 (13 mol%), LiOMe (2.5 equiv), and theappropriate boronic ester 1 or 4 (0.375 mmol). The vessel wasthen evacuated and filled with Ar (three cycles). DMA (0.5 mL)and (Boc)2O (0.25 mmol) were added sequentially under Ar, andthe mixture was stirred at 30 for 6 h. MeI (5 equiv) was thenadded in air, and the mixture was stirred at 30 for additional2 h. The mixture was finally diluted with EtOAc and washedwith sat. aq NaCl (20 mL). The aqueous phase was furtherextracted with EtOAc (3 × 20 mL), and the combined organicphases were dried (Na2SO4) and concentrated. The residue waspurified by column chromatography [silica gel EtOAc-hexane(1:100 to 1:50)].