[ CAS No. 13379-98-1 ]

Name: 13379-98-1|N-(3-Hydroxypropyl)-4-methylbenzenesulfonamide|95%
Brand: Ambeed
SKU: A609669
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Quality Control of [ 13379-98-1 ]

COA NMR CNMR HPLC LC-MS

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Alternatived Products of [ 13379-98-1 ]

Product Details of [ 13379-98-1 ]

CAS No. :	13379-98-1	MDL No. :	MFCD00458992
Formula :	C₁₀H₁₅NO₃S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	229.30 g/mol	Pubchem ID :	-
Synonyms :

Calculated chemistry of of [ 13379-98-1 ]

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.08
TPSA :	74.78 Å²

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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	3.57 mg/ml ; 0.0156 mol/l
Class :	Very soluble
Log S (Ali) :	-2.08
Solubility :	1.92 mg/ml ; 0.00839 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0896 mg/ml ; 0.000391 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Safety of [ 13379-98-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 13379-98-1 ]

* 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 [ 13379-98-1 ]

[ 13379-98-1 ] Synthesis Path-Downstream 1~31

1
[ 13379-98-1 ]
[ 3245-95-2 ]

Yield	Reaction Conditions	Operation in experiment
29%
	With hydrogen bromide In acetic acid

Reference： [1]Schirrmacher, Ralf; Mathiasch, Bernd; Schirrmacher, Esther; Radnic, Dragana; Roesch, Frank [Journal of labelled compounds and radiopharmaceuticals, 2003, vol. 46, # 10, p. 959 - 977]
[2]Augstein,J. et al. [Journal of Medicinal Chemistry, 1965, vol. 8, p. 356 - 367]

2
[ 98-59-9 ]
[ 156-87-6 ]
[ 13379-98-1 ]

Yield	Reaction Conditions	Operation in experiment
100%	With triethylamine In dichloromethane at 20℃; for 1h; Inert atmosphere;
99%	With triethylamine In dichloromethane at 0℃; for 17h;
99%	With triethylamine In chloroform at 0 - 20℃; for 18h; Inert atmosphere;

99%	With triethylamine In chloroform at 0 - 20℃; for 18h; Inert atmosphere;	1 N-(3-Hydroxypropyl)-4-methylbenzenesulfonamide (I) [00029] To a cooled (0 °C) mixture of 3-aminopropan-1-ol (1.9 mL, 24.8 mmol) and Et3N (6.9 mL, 49.6 mmol, 2.0 equiv) in chloroform (4.0 mL) was added a solution ofptoluenesulfonyl chloride (5.21 g, 14.38 mmol, 1.1 equiv) in chloroform (6.0 mL, 2.5 M overall). The mixture was allowed to slowly warm to ambient temperature and stir under inert atmosphere for 18 h. The reaction was then quenched with 5% NaHCO3, and the mixture was extracted with EtOAc (x3). The combined organic layers were washed successively with 5% citric acid, water, 5% NaHCO3, and brine. Then the organic layers were dried over Mg504, filtered, and concentrated in vacuo to provide N-(3-hydroxypropyl)-4-methylbenzenesulfonamide (5.70 g, 24.8 mmol, 99% yield). Carried on to next step without further purification.[00030] Analytical data for I: ‘HNMR (400 MFIz, CDC13) 7.76 (d, J 8.3 Hz, 2H), 7.35-7.29 (m, 2H), 5.62 (t, J 6.1 Hz, 1H), 3.70 (t, J= 5.8 Hz, 2H), 3.07 (q, J= 6.3 Hz, 2H),2.74 (s, 1H), 2.43 (s, 3H), 1.71 (ap p, J= 6.0 Hz, 2H). ‘HNMR data for this product corresponds with literature values.
91%	With triethylamine In chloroform at 0 - 20℃; for 19h;
90%	With triethylamine In dichloromethane at 0℃; for 5h;
90%	With triethylamine at 20℃;
88%	With triethylamine In dichloromethane
84%	With anhydrous sodium carbonate In water monomer for 6.5h;
80%	With triethylamine In dichloromethane at 0 - 20℃;
80%	With triethylamine In dichloromethane at 0 - 20℃;
79%	With triethylamine In dichloromethane at 0℃; for 0.25h;
78%
68%	With triethylamine In dichloromethane at 0 - 25℃; for 1h;
68%	With triethylamine In dichloromethane at 0℃; for 0.5h;
68%	With triethylamine In dichloromethane at 0℃; for 0.5h;
	With potassium carbonate In N,N-dimethyl-formamide at 125℃;
	With triethylamine In tetrahydrofuran; water monomer at 0 - 20℃;
	With triethylamine In dichloromethane at 20℃; for 16h;
	With triethylamine In dichloromethane at 5℃; for 24h;
	With triethylamine In dichloromethane at 0 - 20℃; for 13h;
	With triethylamine In chloroform at 0 - 20℃;
	In ethyl acetate at 20℃; for 2h;	Typical procedure for the synthesis of starting materials General procedure: Tosylation: To a solution of p-toluenesulfonyl chloride (5 mmol, 1.0 equiv) in EtOAc (10 mL) was added proper alkanolamine (10 mmol, 2.0 equiv). The reaction mixture was stirred for 2 hours at room temperature. After completion of the reaction, the mixture was filtered through silica and washed with EtOAc. The residue was concentrated to give products, which were used to next step without further purification.
	With triethylamine at 0 - 20℃; for 24h;
	With triethylamine In dichloromethane at 0 - 20℃; for 10h;
	With triethylamine In dichloromethane at 0 - 20℃; Inert atmosphere;
	With pyridine In dichloromethane at 0 - 20℃; for 1h;

Reference： [1]Beltran, Frédéric; Fabre, Indira; Ciofini, Ilaria; Miesch, Laurence [Organic Letters, 2017, vol. 19, # 19, p. 5042 - 5045]
[2]Ohno, Hiroaki; Miyamura, Kumiko; Tanaka, Tetsuaki; Oishi, Shinya; Toda, Ayako; Takemoto, Yoshiji; Fujii, Nobutaka; Ibuka, Toshiro [Journal of Organic Chemistry, 2002, vol. 67, # 4, p. 1359 - 1367]
[3]Younai, Ashkaan; Zeng, Bi-Shun; Meltzer, Herbert Y.; Scheidt, Karl A. [Angewandte Chemie - International Edition, 2015, vol. 54, # 23, p. 6900 - 6904][Angew. Chem., 2015, vol. 54-127, # 23, p. 7004 - 7008]
[4]Current Patent Assignee: NORTHWESTERN UNIVERSITY (ILLINOIS) - WO2016/179184, 2016, A2 Location in patent: Paragraph 00029; 00030
[5]Kokotos, Christoforos G.; Aggarwal, Varinder K. [Chemical Communications, 2006, # 20, p. 2156 - 2158]
[6]Poloukhtine, Andrei; Popik, Vladimir V. [Journal of the American Chemical Society, 2007, vol. 129, # 40, p. 12062 - 12063]
[7]Comito, Robert J.; Finelli, Fernanda G.; Macmillan, David W. C. [Journal of the American Chemical Society, 2013, vol. 135, # 25, p. 9358 - 9361]
[8]Greenaway, Rebecca L.; Campbell, Craig D.; Chapman, Helen A.; Anderson, Edward A. [Advanced Synthesis and Catalysis, 2012, vol. 354, # 17, p. 3187 - 3194]
[9]Angle, Steven R.; Belanger, Dominique S. [Journal of Organic Chemistry, 2004, vol. 69, # 13, p. 4361 - 4368]
[10]Elliott, Luke D.; Wrigglesworth, Joe W.; Cox, Brian; Lloyd-Jones, Guy C.; Booker-Milburn, Kevin I. [Organic Letters, 2011, vol. 13, # 4, p. 728 - 731]
[11]He, Tian; Gao, Wen-Chao; Wang, Wei-Kun; Zhang, Chi [Advanced Synthesis and Catalysis, 2014, vol. 356, # 5, p. 1113 - 1118]
[12]Bailey, Thomas R.; Garigipati, Ravi S.; Morton, Judith A.; Weinreb, Steven M. [Journal of the American Chemical Society, 1984, vol. 106, # 11, p. 3240 - 3245]
[13]Schirrmacher, Ralf; Mathiasch, Bernd; Schirrmacher, Esther; Radnic, Dragana; Roesch, Frank [Journal of labelled compounds and radiopharmaceuticals, 2003, vol. 46, # 10, p. 959 - 977]
[14]Walker, Stephen M.; Williams, Jodi T.; Russell, Alexander G.; Snaith, John S. [Tetrahedron Letters, 2005, vol. 46, # 39, p. 6611 - 6615]
[15]Williams, Jodi T.; Bahia, Perdip S.; Kariuki, Benson M.; Spencer, Neil; Philp, Douglas; Snaith, John S. [Journal of Organic Chemistry, 2006, vol. 71, # 6, p. 2460 - 2471]
[16]Williams, Jodi T.; Bahia, Perdip Singh; Snaith, John S. [Organic Letters, 2002, vol. 4, # 21, p. 3727 - 3730]
[17]Lee; Hashimoto; Ohta; Shudo; Okamoto [Chemical and Pharmaceutical Bulletin, 1982, vol. 30, # 8, p. 3046 - 3049]
[18]Augstein,J. et al. [Journal of Medicinal Chemistry, 1965, vol. 8, p. 356 - 367] Drandarov, Konstantin; Guggisberg, Armin; Hesse, Manfred [Helvetica Chimica Acta, 2002, vol. 85, # 4, p. 979 - 989]
[19]Zhao, Yu-Jun; Loh, Teck-Peng [Journal of the American Chemical Society, 2008, vol. 130, # 30, p. 10024 - 10029]
[20]Bandini, Marco; Monari, Magda; Romaniello, Alessandro; Tragni, Michele [Chemistry - A European Journal, 2010, vol. 16, # 48, p. 14272 - 14277]
[21]Location in patent: experimental part Nan; David; Tintas; Lar; Grosu [Letters in Organic Chemistry, 2011, vol. 8, # 1, p. 16 - 21]
[22]Babu, Beneesh P.; Endo, Yoshinori; Baeckvall, Jan-E. [Chemistry - A European Journal, 2012, vol. 18, # 37, p. 11524 - 11527,4]
[23]Campbell, Craig D.; Greenaway, Rebecca L.; Holton, Oliver T.; Walker, P. Ross; Chapman, Helen A.; Russell, C. Adam; Carr, Greg; Thomson, Amber L.; Anderson, Edward A. [Chemistry - A European Journal, 2015, vol. 21, # 36, p. 12627 - 12639]
[24]Hwang, Joon Young; Shin, Jung Ha; Seong, Eun Young; Kang, Eun Joo [Bulletin of the Korean Chemical Society, 2018, vol. 39, # 5, p. 695 - 698]
[25]Chen, Anrong; Yu, Houjian; Yan, Jiaqi; Huang, Hanmin [Organic Letters, 2020, vol. 22, # 2, p. 755 - 759]
[26]Chen, Yang-Bo; Sun, Zhou; Wang, Ze-Shu; Ye, Long-Wu; Zhang, Hao-Wen; Zhu, Chunyin [Journal of the American Chemical Society, 2020, vol. 142, # 7, p. 3636 - 3644]
[27]Lorton, Charlotte; Saleh, Nidal; Voituriez, Arnaud [European Journal of Organic Chemistry, 2021, vol. 2021, # 22, p. 3340 - 3344]
[28]Hashimoto, Hisashi; Kawabata, Takeo; Takasu, Kiyosei; Ueda, Yoshihiro [Angewandte Chemie - International Edition, 2022, vol. 61, # 18][Angew. Chem., 2022, vol. 61, # 18]

3
[ 110-87-2 ]
[ 13379-98-1 ]
[ 109774-82-5 ]

Yield	Reaction Conditions	Operation in experiment
95%	With toluene-4-sulfonic acid In diethyl ether for 3h;
	Yield given;

Reference： [1]Bailey, Thomas R.; Garigipati, Ravi S.; Morton, Judith A.; Weinreb, Steven M. [Journal of the American Chemical Society, 1984, vol. 106, # 11, p. 3240 - 3245]
[2]Heyer, Dennis; Lehn, Jean-Marie [Tetrahedron Letters, 1986, vol. 27, # 48, p. 5869 - 5872]

4
[ 358-23-6 ]
[ 13379-98-1 ]
[ 264218-69-1 ]

Yield	Reaction Conditions	Operation in experiment
	With pyridine In dichloromethane at 0℃; for 0.333333h;

Reference： [1]Bailey, Thomas R.; Garigipati, Ravi S.; Morton, Judith A.; Weinreb, Steven M. [Journal of the American Chemical Society, 1984, vol. 106, # 11, p. 3240 - 3245]

5
[ 13379-98-1 ]
[ 718633-51-3 ]

Yield	Reaction Conditions	Operation in experiment
79%	With sodium periodate; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium bromide In dichloromethane; water at 35℃; Inert atmosphere;
79%	With sodium periodate; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; sodium bromide In dichloromethane; water at 35℃; for 18h; Inert atmosphere;	2 4-Methyl-N-(3-oxopropyl)benzenesulfonamide (II) [00031] To a mixture of N-(3 -hydroxypropyl)-4-methylbenzenesulfonamide (1.15 g, 5.00 mmol), TEMPO (0.078 g, 0.50 mmol, 0.10 equiv), NaTO4 (1.77 g, 8.25 mmol, 1.65 equiv) and NaBr (0.085 g, 0.825 mmol, 0.165 equiv) was added CH2C12/H20 (45:55, 20.0 mL, 0.25 M). The resulting biphasic mixture was heated to 35 °C. Upon completion of the reaction (18 h; monitored by TLC), the organic layer was separated, and the aqueous layer was extracted with CH2C12. The combined organic layers were concentrated in vacuo, and the residue was partitioned between EtOAc and sat. aq. Na2 S203. The organic layer was then washed successively with H20 and brine, dried over MgSO4, filtered, and concentrated in vacuo. Purification by column chromatography (40:60 to 50:50 EtOAc/hexanes) provided 4-methyl-N- (3-oxopropyl)benzenesulfonamide (0.903 g, 3.97 mmol, 79% yield) as a yellow oil.[00032] Analytical data for II: ‘HNMR (500 IVIFIz, CDC13) 9.73 (s, 1H), 7.74 (d, J 8.3 Hz, 2H), 7.32 (d, J= 8.0 Hz, 2H), 4.92 (t, J= 6.6 Hz, 1H), 3.21 (q, J 6.1 Hz, 2H), 2.75 (t, J = 5.8 Hz, 2H), 2.43 (s, 3H). ‘H NMR data for this product corresponds with literature values.
78%	With Dess-Martin periodane In dichloromethane for 5h;

66%	With Dess-Martin periodane In dichloromethane at 0 - 20℃; for 16h; Inert atmosphere;
65%	With oxalyl dichloride; dimethyl sulfoxide; diisopropylamine In dichloromethane at -78 - 0℃; for 1.33333h;
	With oxalyl dichloride; dimethyl sulfoxide; N-ethyl-N,N-diisopropylamine In dichloromethane at -78℃; for 1.33333h;
	With pyridinium chlorochromate In dichloromethane at 0℃; for 2h; Molecular sieve;
2.15 g	With oxalyl dichloride; dimethyl sulfoxide; triethylamine In dichloromethane at -78 - 20℃; Inert atmosphere;

Reference： [1]Younai, Ashkaan; Zeng, Bi-Shun; Meltzer, Herbert Y.; Scheidt, Karl A. [Angewandte Chemie - International Edition, 2015, vol. 54, # 23, p. 6900 - 6904][Angew. Chem., 2015, vol. 54-127, # 23, p. 7004 - 7008]
[2]Current Patent Assignee: NORTHWESTERN UNIVERSITY (ILLINOIS) - WO2016/179184, 2016, A2 Location in patent: Paragraph 00031; 00032
[3]Angle, Steven R.; Belanger, Dominique S. [Journal of Organic Chemistry, 2004, vol. 69, # 13, p. 4361 - 4368]
[4]Serpier, Fabien; Flamme, Benjamin; Brayer, Jean-Louis; Folléas, Benoît; Darses, Sylvain [Organic Letters, 2015, vol. 17, # 7, p. 1720 - 1723]
[5]Kokotos, Christoforos G.; Aggarwal, Varinder K. [Chemical Communications, 2006, # 20, p. 2156 - 2158]
[6]Ohno, Hiroaki; Miyamura, Kumiko; Tanaka, Tetsuaki; Oishi, Shinya; Toda, Ayako; Takemoto, Yoshiji; Fujii, Nobutaka; Ibuka, Toshiro [Journal of Organic Chemistry, 2002, vol. 67, # 4, p. 1359 - 1367]
[7]Okano, Akinori; Tsukamoto, Koji; Kosaka, Shohei; Maeda, Hatsuo; Oishi, Shinya; Tanaka, Tetsuaki; Fujii, Nobutaka; Ohno, Hiroaki [Chemistry - A European Journal, 2010, vol. 16, # 28, p. 8410 - 8418]
[8]Lorton, Charlotte; Saleh, Nidal; Voituriez, Arnaud [European Journal of Organic Chemistry, 2021, vol. 2021, # 22, p. 3340 - 3344]

6
[ 13379-98-1 ]
[ 124-63-0 ]
[ 444119-31-7 ]

Yield	Reaction Conditions	Operation in experiment
100%	With triethylamine In chloroform at 0℃; for 0.5h;

Reference： [1]Drandarov, Konstantin; Guggisberg, Armin; Hesse, Manfred [Helvetica Chimica Acta, 2002, vol. 85, # 4, p. 979 - 989]

7
[ 21378-06-3 ]
[ 13379-98-1 ]
[ 686273-50-7 ]

Yield	Reaction Conditions	Operation in experiment
62%	With caesium carbonate In N,N-dimethyl-formamide for 1.5h;
	With caesium carbonate In N,N-dimethyl-formamide at 25℃;

8
[ 931-42-0 ]
[ 13379-98-1 ]
[ 686273-51-8 ]

Yield	Reaction Conditions	Operation in experiment
65%	With caesium carbonate In N,N-dimethyl-formamide for 1.5h;
	With caesium carbonate In N,N-dimethyl-formamide at 25℃;

9
[ 932-86-5 ]
[ 13379-98-1 ]
[ 686273-52-9 ]

Yield	Reaction Conditions	Operation in experiment
60%	With caesium carbonate In N,N-dimethyl-formamide for 1.5h;
	With caesium carbonate In N,N-dimethyl-formamide at 25℃;

10
[ 13379-98-1 ]
[ 90149-86-3 ]
[ 686273-56-3 ]

Yield	Reaction Conditions	Operation in experiment
59%	With caesium carbonate In N,N-dimethyl-formamide for 1.5h;
	With caesium carbonate In N,N-dimethyl-formamide at 25℃;

11
[ 13379-98-1 ]
[ 870-63-3 ]
[ 475292-74-1 ]

Yield	Reaction Conditions	Operation in experiment
93%	With caesium carbonate In acetonitrile at 25℃; for 18h;
86%	With caesium carbonate In N,N-dimethyl-formamide for 1.5h;
86%	With caesium carbonate In N,N-dimethyl-formamide at 25℃; for 1.5h;

55%	Stage #1: 3-[N-(4-methylphenylsulfonyl)amino]propan-1-ol With sodium hydride In N,N-dimethyl-formamide; mineral oil for 1h; Stage #2: prenyl bromide In N,N-dimethyl-formamide; mineral oil for 18h;
	Stage #1: 3-[N-(4-methylphenylsulfonyl)amino]propan-1-ol With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 1h; Inert atmosphere; Stage #2: prenyl bromide In N,N-dimethyl-formamide; mineral oil at 20℃; for 8h;

Reference： [1]Walker, Stephen M.; Williams, Jodi T.; Russell, Alexander G.; Snaith, John S. [Tetrahedron Letters, 2005, vol. 46, # 39, p. 6611 - 6615]
[2]Williams, Jodi T.; Bahia, Perdip S.; Kariuki, Benson M.; Spencer, Neil; Philp, Douglas; Snaith, John S. [Journal of Organic Chemistry, 2006, vol. 71, # 6, p. 2460 - 2471]
[3]Williams, Jodi T.; Bahia, Perdip Singh; Snaith, John S. [Organic Letters, 2002, vol. 4, # 21, p. 3727 - 3730]
[4]Comito, Robert J.; Finelli, Fernanda G.; Macmillan, David W. C. [Journal of the American Chemical Society, 2013, vol. 135, # 25, p. 9358 - 9361]
[5]Liu, Feng; Liu, Jia-Li; tu, Jia-Lin [Organic Letters, 2020, vol. 22, # 18, p. 7369 - 7372]

12
[ 676-97-1 ]
[ 13379-98-1 ]
[ 892860-54-7 ]

Yield	Reaction Conditions	Operation in experiment
65%	Stage #1: 3-[N-(4-methylphenylsulfonyl)amino]propan-1-ol With sodium hydride In tetrahydrofuran Heating; Stage #2: methylphosphonic acid dichloroanhydride In tetrahydrofuran Heating;

Reference： [1]Dujols, Frederic; Mulliez, Michel [European Journal of Organic Chemistry, 2006, # 8, p. 1959 - 1964]

13
[ 824-72-6 ]
[ 13379-98-1 ]
2-phenyl-3-(toluene-4-sulfonyl)-[1,3,2]oxazaphosphinane 2-oxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
63%	Stage #1: 3-[N-(4-methylphenylsulfonyl)amino]propan-1-ol With sodium hydride In tetrahydrofuran Heating; Stage #2: P,P-dichlorophenylphosphine oxide In tetrahydrofuran Heating;

Reference： [1]Dujols, Frederic; Mulliez, Michel [European Journal of Organic Chemistry, 2006, # 8, p. 1959 - 1964]

14
[ 7206-98-6 ]
[ 13379-98-1 ]
[ 882053-93-2 ]

Yield	Reaction Conditions	Operation in experiment
66%	With caesium carbonate In N,N-dimethyl-formamide for 1.5h;

Reference： [1]Williams, Jodi T.; Bahia, Perdip S.; Kariuki, Benson M.; Spencer, Neil; Philp, Douglas; Snaith, John S. [Journal of Organic Chemistry, 2006, vol. 71, # 6, p. 2460 - 2471]

15
[ 13379-98-1 ]
[ 90149-87-4 ]
[ 882053-94-3 ]

Yield	Reaction Conditions	Operation in experiment
63%	With caesium carbonate In N,N-dimethyl-formamide for 1.5h;

Reference： [1]Williams, Jodi T.; Bahia, Perdip S.; Kariuki, Benson M.; Spencer, Neil; Philp, Douglas; Snaith, John S. [Journal of Organic Chemistry, 2006, vol. 71, # 6, p. 2460 - 2471]

16
[ 13379-98-1 ]
[ 770-12-7 ]
2-phenoxy-3-(toluene-4-sulfonyl)-[1,3,2]oxazaphosphinane 2-oxide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
59%	Stage #1: 3-[N-(4-methylphenylsulfonyl)amino]propan-1-ol With sodium hydride In tetrahydrofuran Heating; Stage #2: O-phenyl phosphorodichloridate In tetrahydrofuran Heating;

Reference： [1]Dujols, Frederic; Mulliez, Michel [European Journal of Organic Chemistry, 2006, # 8, p. 1959 - 1964]

17
[ 13379-98-1 ]
[ 3355-28-0 ]
[ 882053-90-9 ]

Yield	Reaction Conditions	Operation in experiment
63%	With caesium carbonate In N,N-dimethyl-formamide for 40h;

Reference： [1]Williams, Jodi T.; Bahia, Perdip S.; Kariuki, Benson M.; Spencer, Neil; Philp, Douglas; Snaith, John S. [Journal of Organic Chemistry, 2006, vol. 71, # 6, p. 2460 - 2471]

18
[ 13379-98-1 ]
[ 676-98-2 ]
[ 892860-50-3 ]

Yield	Reaction Conditions	Operation in experiment
70%	Stage #1: 3-[N-(4-methylphenylsulfonyl)amino]propan-1-ol With sodium hydride In tetrahydrofuran for 1h; Heating; Stage #2: methylphosphonothioic dichloride In tetrahydrofuran for 3h; Heating;

Reference： [1]Dujols, Frederic; Mulliez, Michel [European Journal of Organic Chemistry, 2006, # 8, p. 1959 - 1964]

19
[ 13379-98-1 ]
[ 3497-00-5 ]
[ 892860-52-5 ]

Yield	Reaction Conditions	Operation in experiment
61%	Stage #1: 3-[N-(4-methylphenylsulfonyl)amino]propan-1-ol With sodium hydride In tetrahydrofuran Heating; Stage #2: phenylthiophosphonic acid dichloride In tetrahydrofuran Heating;

Reference： [1]Dujols, Frederic; Mulliez, Michel [European Journal of Organic Chemistry, 2006, # 8, p. 1959 - 1964]

20
[ 13379-98-1 ]
[ 18162-48-6 ]
[ 115306-77-9 ]

Yield	Reaction Conditions	Operation in experiment
93%	With 1H-imidazole; dmap In dichloromethane at 0℃; for 2.5h;
78%	With 1H-imidazole; dmap In dichloromethane at 0℃; Inert atmosphere;
	With dmap; triethylamine In dichloromethane at 0 - 20℃; for 16h;

With 1H-imidazole In dichloromethane at 20℃; for 22h;

Reference： [1]Poloukhtine, Andrei; Popik, Vladimir V. [Journal of the American Chemical Society, 2007, vol. 129, # 40, p. 12062 - 12063]
[2]Shohji, Noriaki; Kawaji, Tsuyoshi; Okamoto, Sentaro [Organic Letters, 2011, vol. 13, # 10, p. 2626 - 2629]
[3]Bandini, Marco; Monari, Magda; Romaniello, Alessandro; Tragni, Michele [Chemistry - A European Journal, 2010, vol. 16, # 48, p. 14272 - 14277]
[4]Chen, Anrong; Yu, Houjian; Yan, Jiaqi; Huang, Hanmin [Organic Letters, 2020, vol. 22, # 2, p. 755 - 759]

21
[ 13379-98-1 ]
[ 882054-04-8 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 63 percent / cesium carbonate / dimethylformamide / 40 h 2: hydrogen; quinoline / palladium on barium sulfate / methanol / 2 h

Reference： [1]Williams, Jodi T.; Bahia, Perdip S.; Kariuki, Benson M.; Spencer, Neil; Philp, Douglas; Snaith, John S. [Journal of Organic Chemistry, 2006, vol. 71, # 6, p. 2460 - 2471]

22
[ 13379-98-1 ]
[ 475292-56-9 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 86 percent / cesium carbonate / dimethylformamide / 1.5 h 2: 67 percent / pyridinium chlorochromate; celite / CH₂Cl₂ / 0 - 20 °C
	Multi-step reaction with 2 steps 1: 93 percent / Cs₂CO₃ / acetonitrile / 18 h / 25 °C 2: 67 percent / PCC; Celite / CH₂Cl₂ / 2 h / 25 °C
	Multi-step reaction with 2 steps 1: 86 percent / Cs₂CO₃ / dimethylformamide / 1.5 h / 25 °C 2: 67 percent / PCC; celite / CH₂Cl₂ / 2 h / 25 °C

Multi-step reaction with 2 steps 1.1: sodium hydride / mineral oil; N,N-dimethyl-formamide / 1 h 1.2: 18 h 2.1: dimethyl sulfoxide; oxalyl dichloride / dichloromethane / 0.5 h / -78 °C

Reference： [1]Williams, Jodi T.; Bahia, Perdip S.; Kariuki, Benson M.; Spencer, Neil; Philp, Douglas; Snaith, John S. [Journal of Organic Chemistry, 2006, vol. 71, # 6, p. 2460 - 2471]
[2]Walker, Stephen M.; Williams, Jodi T.; Russell, Alexander G.; Snaith, John S. [Tetrahedron Letters, 2005, vol. 46, # 39, p. 6611 - 6615]
[3]Williams, Jodi T.; Bahia, Perdip Singh; Snaith, John S. [Organic Letters, 2002, vol. 4, # 21, p. 3727 - 3730]
[4]Comito, Robert J.; Finelli, Fernanda G.; Macmillan, David W. C. [Journal of the American Chemical Society, 2013, vol. 135, # 25, p. 9358 - 9361]

23
[ 13379-98-1 ]
[ 475292-57-0 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 62 percent / cesium carbonate / dimethylformamide / 1.5 h 2: 77 percent / pyridinium chlorochromate; celite / CH₂Cl₂ / 0 - 20 °C
	Multi-step reaction with 2 steps 1: Cs₂CO₃ / dimethylformamide / 25 °C 2: PCC; celite / CH₂Cl₂ / 25 °C

24
[ 13379-98-1 ]
[ 475292-58-1 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 65 percent / cesium carbonate / dimethylformamide / 1.5 h 2: 85 percent / pyridinium chlorochromate; N-methylmorpholine N-oxide; tetrapropylammonium perruthenate / molecular sieves 4 Angstroem / CH₂Cl₂ / 1.25 h
	Multi-step reaction with 2 steps 1: Cs₂CO₃ / dimethylformamide / 25 °C 2: 83 percent / TPAP; NMO; 4 Angstroem molecular sieves / 25 °C

25
[ 13379-98-1 ]
[ 475292-59-2 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 60 percent / cesium carbonate / dimethylformamide / 1.5 h 2: 67 percent / pyridinium chlorochromate; celite / CH₂Cl₂ / 0 - 20 °C
	Multi-step reaction with 2 steps 1: Cs₂CO₃ / dimethylformamide / 25 °C 2: PCC; celite / CH₂Cl₂ / 25 °C

26
[ 13379-98-1 ]
(3RS,4SR)-3-[(E)-1-ethylprop-1-enyl]-1-(toluene-4-sulfonyl)piperidin-4-ol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: 62 percent / cesium carbonate / dimethylformamide / 1.5 h 2: 77 percent / pyridinium chlorochromate; celite / CH₂Cl₂ / 0 - 20 °C 3: hydrochloric acid / CH₂Cl₂ / 16 h / -78 °C
	Multi-step reaction with 3 steps 1: Cs₂CO₃ / dimethylformamide / 25 °C 2: PCC; celite / CH₂Cl₂ / 25 °C 3: HCl / CH₂Cl₂; H₂O / 16 h / -78 °C

27
[ 13379-98-1 ]
(3RS,4RS)-3-(cyclopent-1-enyl)-1-(toluene-4-sulfonyl)piperidin-4-ol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: 65 percent / cesium carbonate / dimethylformamide / 1.5 h 2: 85 percent / pyridinium chlorochromate; N-methylmorpholine N-oxide; tetrapropylammonium perruthenate / molecular sieves 4 Angstroem / CH₂Cl₂ / 1.25 h 3: 53 percent / methylaluminum dichloride / CHCl₃; hexane / 16 h / Heating
	Multi-step reaction with 3 steps 1: Cs₂CO₃ / dimethylformamide / 25 °C 2: 83 percent / TPAP; NMO; 4 Angstroem molecular sieves / 25 °C 3: 53 percent / CH₃AlCl₂ / CHCl₃; various solvent(s) / 27 h / 61 °C

28
[ 13379-98-1 ]
(3RS,4SR)-3-(cyclopent-1-enyl)-1-(toluene-4-sulfonyl)piperidin-4-ol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: 65 percent / cesium carbonate / dimethylformamide / 1.5 h 2: 85 percent / pyridinium chlorochromate; N-methylmorpholine N-oxide; tetrapropylammonium perruthenate / molecular sieves 4 Angstroem / CH₂Cl₂ / 1.25 h 3: 22 percent / methylaluminum dichloride / CHCl₃; hexane / 16 h / Heating
	Multi-step reaction with 3 steps 1: Cs₂CO₃ / dimethylformamide / 25 °C 2: 83 percent / TPAP; NMO; 4 Angstroem molecular sieves / 25 °C 3: 22 percent / CH₃AlCl₂ / CHCl₃; various solvent(s) / 27 h / 61 °C

29
[ 13379-98-1 ]
[ 475292-60-5 ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 2 steps 1: 59 percent / cesium carbonate / dimethylformamide / 1.5 h 2: 61 percent / pyridinium chlorochromate; celite / CH₂Cl₂ / 0 - 20 °C
	Multi-step reaction with 2 steps 1: Cs₂CO₃ / dimethylformamide / 25 °C 2: PCC; celite / CH₂Cl₂ / 25 °C

30
[ 13379-98-1 ]
(3RS,4RS)-3-(cyclohex-1-enyl)-1-(toluene-4-sulfonyl)piperidin-4-ol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: 60 percent / cesium carbonate / dimethylformamide / 1.5 h 2: 67 percent / pyridinium chlorochromate; celite / CH₂Cl₂ / 0 - 20 °C 3: 74 percent / methylaluminum dichloride / CHCl₃; hexane / 16 h / Heating
	Multi-step reaction with 3 steps 1: Cs₂CO₃ / dimethylformamide / 25 °C 2: PCC; celite / CH₂Cl₂ / 25 °C 3: 74 percent / CH₃AlCl₂ / CHCl₃; various solvent(s) / 27 h / 61 °C

31
[ 13379-98-1 ]
(3RS,4SR)-3-(cyclohex-1-enyl)-1-(toluene-4-sulfonyl)piperidin-4-ol [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	Multi-step reaction with 3 steps 1: 60 percent / cesium carbonate / dimethylformamide / 1.5 h 2: 67 percent / pyridinium chlorochromate; celite / CH₂Cl₂ / 0 - 20 °C 3: 4 percent / methylaluminum dichloride / CHCl₃; hexane / 16 h / Heating
	Multi-step reaction with 3 steps 1: Cs₂CO₃ / dimethylformamide / 25 °C 2: PCC; celite / CH₂Cl₂ / 25 °C 3: 4 percent / CH₃AlCl₂ / CHCl₃; various solvent(s) / 27 h / 61 °C

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Ghs Precautionary Statements

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Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
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P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
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P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
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P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
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P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
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P401
P402	Store in a dry place.
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P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
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P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	{[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 13379-98-1 ]

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[ 13379-98-1 ] Synthesis Path-Downstream 1~31

Related Functional Groups of [ 13379-98-1 ]

Sulfamides

Amines

Aryls

Alcohols

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[ 13379-98-1 ]