Alternatived Products of [ 41225-63-2 ]
Product Details of [ 41225-63-2 ]
CAS No. : 41225-63-2
MDL No. : MFCD10697711
Formula :
C11 H15 NO
Boiling Point :
-
Linear Structure Formula : -
InChI Key : MICFULKXEILLAF-UHFFFAOYSA-N
M.W :
177.24
Pubchem ID : 14995930
Synonyms :
Calculated chemistry of [ 41225-63-2 ]
Physicochemical Properties
Num. heavy atoms :
13
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.45
Num. rotatable bonds :
2
Num. H-bond acceptors :
2.0
Num. H-bond donors :
0.0
Molar Refractivity :
53.7
TPSA :
29.96 Ų
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) :
-5.58 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.42
Log Po/w (XLOGP3) :
2.54
Log Po/w (WLOGP) :
2.58
Log Po/w (MLOGP) :
1.37
Log Po/w (SILICOS-IT) :
2.84
Consensus Log Po/w :
2.35
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
1.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-2.75
Solubility :
0.316 mg/ml ; 0.00178 mol/l
Class :
Soluble
Log S (Ali) :
-2.82
Solubility :
0.271 mg/ml ; 0.00153 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-3.57
Solubility :
0.0479 mg/ml ; 0.00027 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
1.6
Application In Synthesis of [ 41225-63-2 ]
* 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 [ 41225-63-2 ]
1
[ 3978-81-2 ]
[ 127-17-3 ]
[ 41225-63-2 ]
Yield Reaction Conditions Operation in experiment
60%
With ammonium peroxodisulphate; sulfuric acid; silver(I) nitrate In dichloromethane; water monomer at 0℃; Reflux;
50%
With ammonium peroxodisulphate; silver(I) nitrate In dichloromethane; water monomer
30%
With ammonium peroxodisulphate; sulfuric acid; silver(I) nitrate In dichloromethane; water monomer at 0 - 20℃; for 4.25h; Reflux;
22%
With ammonium peroxodisulphate; sulfuric acid; silver(I) nitrate In dichloromethane; water monomer at 0℃; for 5h; Reflux;
With ammonium peroxodisulphate; sulfuric acid; silver(I) nitrate In dichloromethane; water monomer Reflux;
With ammonium peroxodisulphate; sulfuric acid; silver(I) nitrate In dichloromethane; water monomer
Reference:
[1]Perera, Sujith; Li, Xiaopeng; Guo, Mingming; Wesdemiotis, Chrys; Moorefield, Charles N.; Newkome, George R.
[Chemical Communications, 2011, vol. 47, # 16, p. 4658 - 4660]
[2]Zhang, Xiaolong; Han, Yifei; Liu, Guangyao; Wang, Feng
[Chinese Chemical Letters, 2019, vol. 30, # 11, p. 1927 - 1930]
[3]Auvray, Thomas; Sahoo, Rakesh; Deschênes, Denis; Hanan, Garry S.
[Dalton Transactions, 2019, vol. 48, # 40, p. 15136 - 15143]
[4]Eberle, Lukas; Hashmi, A. Stephen K.; Mullen, Joseph P.; Rominger, Frank; Rudolph, Matthias; Wunsch, Jonas F.
[Inorganic Chemistry, 2022, vol. 61, # 8, p. 3508 - 3515]
[5]Wang, Chao; Hao, Xin-Qi; Wang, Ming; Guo, Cunlan; Xu, Bingqian; Tan, Eric N.; Zhang, Yan-Yan; Yu, Yihua; Li, Zhong-Yu; Yang, Hai-Bo; Song, Mao-Ping; Li, Xiaopeng
[Chemical Science, 2014, vol. 5, # 3, p. 1221 - 1226]
[6]Wang, Ming; Wang, Chao; Hao, Xin-Qi; Li, Xiaohong; Vaughn, Tyler J; Zhang, Yan-Yan; Yu, Yihua; Li, Zhong-Yu; Song, Mao-Ping; Yang, Hai-Bo; Li, Xiaopeng
[Journal of the American Chemical Society, 2014, vol. 136, # 29, p. 10499 - 10507]
2
[ 23569-17-7 ]
[ 41225-63-2 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1.1: triethylamine / acetonitrile / 25 h / 100 °C
2.1: diethyl ether; benzene / 1.5 h / 0 °C
2.2: 26 h / 20 °C
Reference:
[1]Custelcean, Radu; Bonnesen, Peter V.; Duncan, Nathan C.; Zhang, Xiaohua; Watson, Lori A.; Van Berkel, Gary; Parson, Whitney B.; Hay, Benjamin P.
[Journal of the American Chemical Society, 2012, vol. 134, # 20, p. 8525 - 8534]