Alternatived Products of [ 1313219-33-8 ]
Product Details of [ 1313219-33-8 ]
CAS No. : 1313219-33-8
MDL No. : MFCD12759022
Formula :
C8 H9 BrClNO2
Boiling Point : -
Linear Structure Formula : -
InChI Key : SAXXAMCWURKCHM-FJXQXJEOSA-N
M.W : 266.52 g/molPubchem ID : 91844801
Synonyms :
Calculated chemistry of [ 1313219-33-8 ]
Physicochemical Properties
Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.36
TPSA : 63.32 Ų
Pharmacokinetics
GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.07 cm/s
Lipophilicity
Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.21
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : -0.39
Log Po/w (SILICOS-IT) : 1.2
Consensus Log Po/w : 0.52
Druglikeness
Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55
Water Solubility
Log S (ESOL) : -1.57
Solubility : 7.18 mg/ml ; 0.0269 mol/l
Class : Very soluble
Log S (Ali) : -0.66
Solubility : 57.9 mg/ml ; 0.217 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.32
Solubility : 1.28 mg/ml ; 0.00479 mol/l
Class : Soluble
Medicinal Chemistry
PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.88
Safety of [ 1313219-33-8 ]
Application In Synthesis of [ 1313219-33-8 ]
* 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 [ 1313219-33-8 ] Downstream synthetic route of [ 1313219-33-8 ]
1
[ 24424-99-5 ]
[ 1313219-33-8 ]
[ 1228547-87-2 ]
2
(S)-2-diphenylmethylamino-2-(2-bromophenyl)acetonitrile
[ No CAS ]
[ 1313219-33-8 ]
Yield Reaction Conditions Operation in experiment
With hydrogenchloride; water; trifluoroacetic acid at 80℃; for 18h;
3
[ 1313219-21-4 ]
[ 1313219-33-8 ]
Yield Reaction Conditions Operation in experiment
80%
With hydrogenchloride; water at 90℃;
With hydrogenchloride In water at 90℃; for 3.5h;
With hydrogenchloride; water at 90℃; for 3.5h;
Reference：
[1]Location in patent: experimental part
Perez-Fuertes, Yolanda; Taylor, James E.; Tickell, David A.; Mahon, Mary F.; Bull, Steven D.; James, Tony D.
[Journal of Organic Chemistry, 2011, vol. 76, # 15, p. 6038 - 6047]
[2]Current Patent Assignee: TOKYO MEDICAL AND DENTAL UNIVERSITY; THE UNIVERSITY OF TOKYO - JP2019/119698, 2019, A
Location in patent: Paragraph 0070; 0074-0075
[3]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
4
[ 6630-33-7 ]
[ 1313219-33-8 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: methanol; water / 16 h / 20 °C
2: hydrogenchloride; water / 90 °C
Multi-step reaction with 2 steps
1: methanol; water / 18 h / 20 °C
2: hydrogenchloride / water / 3.5 h / 90 °C
Multi-step reaction with 2 steps
1: methanol; water / 18 h / 20 °C
2: hydrogenchloride; water / 3.5 h / 90 °C
Reference：
[1]Perez-Fuertes, Yolanda; Taylor, James E.; Tickell, David A.; Mahon, Mary F.; Bull, Steven D.; James, Tony D.
[Journal of Organic Chemistry, 2011, vol. 76, # 15, p. 6038 - 6047]
[2]Current Patent Assignee: TOKYO MEDICAL AND DENTAL UNIVERSITY; THE UNIVERSITY OF TOKYO - JP2019/119698, 2019, A
[3]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
5
[ 1313219-33-8 ]
[ 1176305-56-8 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
Multi-step reaction with 2 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
Reference：
[1]Current Patent Assignee: TOKYO MEDICAL AND DENTAL UNIVERSITY; THE UNIVERSITY OF TOKYO - JP2019/119698, 2019, A
[2]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
6
[ 1313219-33-8 ]
C27 H32 N2 O6
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
3: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / toluene / 24 h / 90 °C
Multi-step reaction with 3 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
3: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / toluene / 24 h / 90 °C
Reference：
[1]Current Patent Assignee: TOKYO MEDICAL AND DENTAL UNIVERSITY; THE UNIVERSITY OF TOKYO - JP2019/119698, 2019, A
[2]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
7
[ 1313219-33-8 ]
C26 H30 N2 O6
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
3: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / toluene / 24 h / 90 °C
4: lithium hydroxide; water / methanol / 24 h / 20 °C
Multi-step reaction with 4 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
3: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / toluene / 24 h / 90 °C
4: lithium hydroxide / methanol; water / 24 h / 20 °C
Reference：
[1]Current Patent Assignee: TOKYO MEDICAL AND DENTAL UNIVERSITY; THE UNIVERSITY OF TOKYO - JP2019/119698, 2019, A
[2]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
8
[ 1313219-33-8 ]
C31 H40 N2 O6 S
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 5 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
3: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / toluene / 24 h / 90 °C
4: lithium hydroxide; water / methanol / 24 h / 20 °C
5: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 24 h / 20 °C
9
[ 1313219-33-8 ]
C21 H24 N2 O2 S
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 6 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
3: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / toluene / 24 h / 90 °C
4: lithium hydroxide; water / methanol / 24 h / 20 °C
5: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 24 h / 20 °C
6: hydrogenchloride / 1,4-dioxane / 4 h / 20 °C
10
[ 1313219-33-8 ]
C31 H40 N2 O7
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 5 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
3: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / toluene / 24 h / 90 °C
4: lithium hydroxide; water / methanol / 24 h / 20 °C
5: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 24 h / 20 °C
11
[ 1313219-33-8 ]
C26 H32 N2 O5
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 5 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
3: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / toluene / 24 h / 90 °C
4: lithium hydroxide; water / methanol / 24 h / 20 °C
5: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 24 h / 20 °C
12
[ 1313219-33-8 ]
C21 H24 N2 O3
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 6 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
3: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / toluene / 24 h / 90 °C
4: lithium hydroxide; water / methanol / 24 h / 20 °C
5: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 24 h / 20 °C
6: hydrogenchloride / 1,4-dioxane / 4 h / 20 °C
13
[ 1313219-33-8 ]
C23 H25 NO2 S
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 5 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
3: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide; water / 24 h / 90 °C
4: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 24 h / 20 °C
5: hydrogenchloride / 1,4-dioxane / 3 h / 20 °C
14
[ 1313219-33-8 ]
C28 H33 NO4 S
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
3: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide; water / 24 h / 90 °C
4: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 24 h / 20 °C
15
[ 1313219-33-8 ]
C23 H23 NO4
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
3: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide; water / 24 h / 90 °C
16
[ 1313219-33-8 ]
C23 H23 NO4
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
3: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide; water / 24 h / 90 °C
17
[ 1313219-33-8 ]
C28 H33 NO4 S
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
3: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide; water / 24 h / 90 °C
4: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 24 h / 20 °C
18
[ 1313219-33-8 ]
C23 H25 NO2 S
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 5 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
3: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide; water / 24 h / 90 °C
4: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 24 h / 20 °C
5: hydrogenchloride / 1,4-dioxane / 3 h / 20 °C
19
[ 67-56-1 ]
[ 1313219-33-8 ]
C9 H10 BrNO2
[ No CAS ]
Yield Reaction Conditions Operation in experiment
With thionyl chloride at 0 - 20℃; for 28h;
20
[ 1313219-33-8 ]
C31 H40 N2 O6 S
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 5 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
3: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / toluene / 24 h / 90 °C
4: lithium hydroxide / methanol; water / 24 h / 20 °C
5: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 24 h / 20 °C
Reference：
[1]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
21
[ 1313219-33-8 ]
C21 H24 N2 O2 S*C2 HF3 O2
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1.1: thionyl chloride / 28 h / 0 - 20 °C
2.1: triethylamine / tetrahydrofuran / 3 h / 20 °C
3.1: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / toluene / 24 h / 90 °C
4.1: lithium hydroxide; dihydrogen peroxide / tetrahydrofuran; water / 48 h / 0 - 20 °C
4.2: 24 h / 0 - 20 °C
Reference：
[1]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
22
[ 1313219-33-8 ]
C24 H25 NO4
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
3: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide / 5 h / 90 °C
Reference：
[1]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
23
[ 1313219-33-8 ]
C23 H25 NO2 S*C2 HF3 O2
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1.1: thionyl chloride / 28 h / 0 - 20 °C
2.1: triethylamine / tetrahydrofuran / 3 h / 20 °C
3.1: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide / 5 h / 90 °C
4.1: lithium hydroxide; dihydrogen peroxide / tetrahydrofuran; water / 72 h / 0 - 20 °C
4.2: 24 h / 0 - 20 °C
Reference：
[1]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
24
[ 1313219-33-8 ]
C24 H25 NO4
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
3: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide / 5 h / 90 °C
Reference：
[1]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
25
[ 1313219-33-8 ]
C23 H25 NO2 S*C2 HF3 O2
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1.1: thionyl chloride / 28 h / 0 - 20 °C
2.1: triethylamine / tetrahydrofuran / 3 h / 20 °C
3.1: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide / 5 h / 90 °C
4.1: lithium hydroxide; dihydrogen peroxide / tetrahydrofuran; water / 72 h / 0 - 20 °C
4.2: 24 h / 0 - 20 °C
Reference：
[1]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
26
[ 1313219-33-8 ]
C22 H23 NO5
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
3: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide / 24 h / 90 °C
Reference：
[1]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
27
[ 1313219-33-8 ]
C22 H23 NO4 S
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
3: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide / 24 h / 90 °C
Reference：
[1]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
28
[ 1313219-33-8 ]
C21 H23 NO3 S*C2 HF3 O2
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1.1: thionyl chloride / 28 h / 0 - 20 °C
2.1: triethylamine / tetrahydrofuran / 3 h / 20 °C
3.1: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide / 24 h / 90 °C
4.1: lithium hydroxide; dihydrogen peroxide / tetrahydrofuran; water / 26 h / 0 - 20 °C
4.2: 24 h / 0 - 20 °C
Reference：
[1]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
29
[ 1313219-33-8 ]
C21 H23 NO2 S2 *C2 HF3 O2
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1.1: thionyl chloride / 28 h / 0 - 20 °C
2.1: triethylamine / tetrahydrofuran / 3 h / 20 °C
3.1: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / N,N-dimethyl-formamide / 24 h / 90 °C
4.1: lithium hydroxide; dihydrogen peroxide / tetrahydrofuran; water / 8 h / 0 - 20 °C
4.2: 16 h / 0 - 20 °C
Reference：
[1]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
30
[ 1313219-33-8 ]
C21 H24 N2 O3 *C2 HF3 O2
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1.1: thionyl chloride / 28 h / 0 - 20 °C
2.1: triethylamine / tetrahydrofuran / 3 h / 20 °C
3.1: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / toluene / 24 h / 90 °C
4.1: lithium hydroxide; dihydrogen peroxide / tetrahydrofuran; water / 48 h / 0 - 20 °C
4.2: 22 h / 0 - 20 °C
Reference：
[1]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
31
[ 1313219-33-8 ]
C24 H30 N2 O2 S*C2 HF3 O2
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1.1: thionyl chloride / 28 h / 0 - 20 °C
2.1: triethylamine / tetrahydrofuran / 3 h / 20 °C
3.1: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / toluene / 24 h / 90 °C
4.1: lithium hydroxide; dihydrogen peroxide / tetrahydrofuran; water / 72 h / 0 - 20 °C
4.2: 48 h / 0 - 20 °C
Reference：
[1]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
32
[ 1313219-33-8 ]
C23 H28 N2 O2 S*C2 HF3 O2
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1.1: thionyl chloride / 28 h / 0 - 20 °C
2.1: triethylamine / tetrahydrofuran / 3 h / 20 °C
3.1: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / toluene / 24 h / 90 °C
4.1: lithium hydroxide; dihydrogen peroxide / tetrahydrofuran; water / 72 h / 0 - 20 °C
4.2: 48 h / 0 - 20 °C
Reference：
[1]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
33
[ 1313219-33-8 ]
C26 H26 N2 O2 S*C2 HF3 O2
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1.1: thionyl chloride / 28 h / 0 - 20 °C
2.1: triethylamine / tetrahydrofuran / 3 h / 20 °C
3.1: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / toluene / 24 h / 90 °C
4.1: lithium hydroxide; dihydrogen peroxide / tetrahydrofuran; water / 72 h / 0 - 20 °C
4.2: 48 h / 0 - 20 °C
Reference：
[1]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
34
[ 1313219-33-8 ]
C31 H40 N2 O6 S
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 4 steps
1.1: thionyl chloride / 28 h / 0 - 20 °C
2.1: triethylamine / tetrahydrofuran / 3 h / 20 °C
3.1: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / toluene / 24 h / 90 °C
4.1: lithium hydroxide; dihydrogen peroxide / tetrahydrofuran; water / 18 h / 0 - 20 °C
4.2: 13 h / 0 - 20 °C
Multi-step reaction with 5 steps
1: thionyl chloride / 28 h / 0 - 20 °C
2: triethylamine / tetrahydrofuran / 3 h / 20 °C
3: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / toluene / 24 h / 90 °C
4: lithium hydroxide / methanol; water / 24 h / 20 °C
5: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 24 h / 20 °C
Reference：
[1]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
[2]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
35
[ 1313219-33-8 ]
C21 H24 N2 O4 S*C2 HF3 O2
[ No CAS ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 5 steps
1.1: thionyl chloride / 28 h / 0 - 20 °C
2.1: triethylamine / tetrahydrofuran / 3 h / 20 °C
3.1: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / toluene / 24 h / 90 °C
4.1: lithium hydroxide; dihydrogen peroxide / tetrahydrofuran; water / 18 h / 0 - 20 °C
4.2: 13 h / 0 - 20 °C
5.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 1 h / 0 - 20 °C
5.2: 2.5 h / 0 - 20 °C
Multi-step reaction with 6 steps
1.1: thionyl chloride / 28 h / 0 - 20 °C
2.1: triethylamine / tetrahydrofuran / 3 h / 20 °C
3.1: potassium phosphate; tetrakis(triphenylphosphine) palladium(0) / toluene / 24 h / 90 °C
4.1: lithium hydroxide / methanol; water / 24 h / 20 °C
5.1: dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 24 h / 20 °C
6.1: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 1 h / 0 - 20 °C
6.2: 2.5 h / 0 - 20 °C
Reference：
[1]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
[2]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
36
[ 67-56-1 ]
[ 1313219-33-8 ]
C9 H10 BrNO2 *ClH
[ No CAS ]
Yield Reaction Conditions Operation in experiment
With thionyl chloride at 0 - 20℃; for 28h;
Reference：
[1]Kobayakawa, Takuya; Yokoyama, Masaru; Tsuji, Kohei; Fujino, Masayuki; Kurakami, Masaki; Boku, Sayaka; Nakayama, Miyuki; Kaneko, Moemi; Ohashi, Nami; Kotani, Osamu; Murakami, Tsutomu; Sato, Hironori; Tamamura, Hirokazu
[Biomolecules, 2021, vol. 11, # 2, p. 1 - 14]
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