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3 substances in Reaxys
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Reaxys ID 12301 View in Reaxys
1/3 CAS Registry Number: 102423-80-3 Chemical Name: 2-hydroxy-2-phenyl-1-(piperidin-1-yl)ethan-1-one; (+/-)-2-(hydroxy-2-phenylacetyl)piperidine; 2-Hydroxy-2-phenyl-1piperidino-ethanon; 1-mandeloyl-piperidine; 1-Mandeloyl-piperidin Linear Structure Formula: C13H17NO2 Molecular Formula: C13H17NO2 Molecular Weight: 219.283 Type of Substance: heterocyclic InChI Key: VBZMYBKKVZQZPT-UHFFFAOYSA-N Note:
O HO N
Substance Label (9) Label References 8
Sun, Zhao; Liu, Hui; Zeng, Yong-Ming; Lu, Chong-Dao; Xu, Yan-Jun; Organic Letters; vol. 18; nb. 3; (2016); p. 620 - 623, View in Reaxys
3j
Mamillapalli, N. Chary; Sekar, Govindasamy; Advanced Synthesis and Catalysis; vol. 357; nb. 14-15; (2015); p. 3273 - 3283, View in Reaxys
2i
Mamillapalli, N. Chary; Sekar, Govindasamy; RSC Advances; vol. 4; nb. 105; (2014); p. 61077 - 61085, View in Reaxys
6b
Marsden, Stephen P.; Newton, Rebecca; Journal of the American Chemical Society; vol. 129; nb. 42; (2007); p. 12600 - 12601, View in Reaxys
DL-1e
Onomura, Osamu; Mitsuda, Masaru; Nguyen, My Thi Thuy; Demizu, Yosuke; Tetrahedron Letters; vol. 48; nb. 52; (2007); p. 9080 - 9084, View in Reaxys
9b
Toda, Fumio; Tanaka, Koichi; Tange, Hiroshi; Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999); (1989); p. 1555 - 1556, View in Reaxys
3hb
Matsumoto, Kiyoshi; Hashimoto, Shiro; Uchida, Takane; Okamoto, Tadashi; Otani, Shinichi; Chemische Berichte; vol. 122; (1989); p. 1357 - 1364, View in Reaxys
7
Wanner; Schuenemann; Archiv der Pharmazie; vol. 320; nb. 11; (1987); p. 1161 - 1167, View in Reaxys
3/Tab.1/Nr.10
Matsumoto, Kiyoshi; Hashimoto, Shiro; Otani, Shinichi; Angewandte Chemie; vol. 98; nb. 6; (1986); p. 569 - 570, View in Reaxys
Druglikeness (1) 1 of 1
LogP
1.254
H Bond Donors
1
H Bond Acceptors
3
Rotatable Bonds
3
TPSA
40.54
Lipinski Number
4
Veber Number
2
Melting Point (6) 1 of 6
Melting Point [°C]
76 - 77
Mamillapalli, N. Chary; Sekar, Govindasamy; Advanced Synthesis and Catalysis; vol. 357; nb. 14-15; (2015); p. 3273 - 3283, View in Reaxys 2 of 6
Melting Point [°C]
78 - 79
Mamillapalli, N. Chary; Sekar, Govindasamy; RSC Advances; vol. 4; nb. 105; (2014); p. 61077 - 61085, View in Reaxys 3 of 6
Melting Point [°C]
77
Solvent (Melting Point)
ethanol; hexane
Matsumoto, Kiyoshi; Hashimoto, Shiro; Uchida, Takane; Okamoto, Tadashi; Otani, Shinichi; Chemische Berichte; vol. 122; (1989); p. 1357 - 1364, View in Reaxys 4 of 6
Melting Point [°C]
75 - 76
Solvent (Melting Point)
diisopropyl ether
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Wanner; Schuenemann; Archiv der Pharmazie; vol. 320; nb. 11; (1987); p. 1161 - 1167, View in Reaxys 5 of 6
Melting Point [°C]
77
Matsumoto, Kiyoshi; Hashimoto, Shiro; Otani, Shinichi; Angewandte Chemie; vol. 98; nb. 6; (1986); p. 569 - 570, View in Reaxys 6 of 6
Melting Point [°C]
75 - 76
Solvent (Melting Point)
aq. ethanol
McKenzie; Martin; Rule; Journal of the Chemical Society; vol. 105; (1914); p. 1586, View in Reaxys Chromatographic Data (1) Chromatographic References data TLC (Thin layer chromatography)
Mamillapalli, N. Chary; Sekar, Govindasamy; RSC Advances; vol. 4; nb. 105; (2014); p. 61077 - 61085, View in Reaxys; Mamillapalli, N. Chary; Sekar, Govindasamy; Advanced Synthesis and Catalysis; vol. 357; nb. 14-15; (2015); p. 3273 - 3283, View in Reaxys
Crystal Property Description (2) Colour & Other References Properties colourless
Mamillapalli, N. Chary; Sekar, Govindasamy; RSC Advances; vol. 4; nb. 105; (2014); p. 61077 - 61085, View in Reaxys; Mamillapalli, N. Chary; Sekar, Govindasamy; Advanced Synthesis and Catalysis; vol. 357; nb. 14-15; (2015); p. 3273 - 3283, View in Reaxys
Nadeln
McKenzie; Martin; Rule; Journal of the Chemical Society; vol. 105; (1914); p. 1586, View in Reaxys
NMR Spectroscopy (7) 1 of 7
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
dimethylsulfoxide-d6
Frequency (NMR Spectro- 400 scopy) [MHz] Location
supporting information
Mamillapalli, N. Chary; Sekar, Govindasamy; Advanced Synthesis and Catalysis; vol. 357; nb. 14-15; (2015); p. 3273 - 3283, View in Reaxys 2 of 7
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
dimethylsulfoxide-d6
Frequency (NMR Spectro- 100 scopy) [MHz] Location
supporting information
Mamillapalli, N. Chary; Sekar, Govindasamy; Advanced Synthesis and Catalysis; vol. 357; nb. 14-15; (2015); p. 3273 - 3283, View in Reaxys 3 of 7
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 400 scopy) [MHz] Mamillapalli, N. Chary; Sekar, Govindasamy; RSC Advances; vol. 4; nb. 105; (2014); p. 61077 - 61085, View in Reaxys
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4 of 7
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 100 scopy) [MHz] Mamillapalli, N. Chary; Sekar, Govindasamy; RSC Advances; vol. 4; nb. 105; (2014); p. 61077 - 61085, View in Reaxys 5 of 7
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3
Wanner; Schuenemann; Archiv der Pharmazie; vol. 320; nb. 11; (1987); p. 1161 - 1167, View in Reaxys; Matsumoto, Kiyoshi; Hashimoto, Shiro; Uchida, Takane; Okamoto, Tadashi; Otani, Shinichi; Chemische Berichte; vol. 122; (1989); p. 1357 - 1364, View in Reaxys; Freer, Andrew A.; Isaacs, Neil W.; Kirby, Gordon W.; Snedden, Peter; Tierney, Sean G. T.; Journal of Chemical Research, Miniprint; nb. 2; (1996); p. 601 - 621, View in Reaxys 6 of 7
Description (NMR Spectroscopy)
Spin-spin coupling constants
Solvents (NMR Spectroscopy)
CDCl3
Comment (NMR Spectroscopy)
1H-1H
Wanner; Schuenemann; Archiv der Pharmazie; vol. 320; nb. 11; (1987); p. 1161 - 1167, View in Reaxys; Matsumoto, Kiyoshi; Hashimoto, Shiro; Uchida, Takane; Okamoto, Tadashi; Otani, Shinichi; Chemische Berichte; vol. 122; (1989); p. 1357 - 1364, View in Reaxys; Freer, Andrew A.; Isaacs, Neil W.; Kirby, Gordon W.; Snedden, Peter; Tierney, Sean G. T.; Journal of Chemical Research, Miniprint; nb. 2; (1996); p. 601 - 621, View in Reaxys 7 of 7
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Matsumoto, Kiyoshi; Hashimoto, Shiro; Uchida, Takane; Okamoto, Tadashi; Otani, Shinichi; Chemische Berichte; vol. 122; (1989); p. 1357 - 1364, View in Reaxys IR Spectroscopy (3) 1 of 3
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
potassium bromide
Mamillapalli, N. Chary; Sekar, Govindasamy; RSC Advances; vol. 4; nb. 105; (2014); p. 61077 - 61085, View in Reaxys; Mamillapalli, N. Chary; Sekar, Govindasamy; Advanced Synthesis and Catalysis; vol. 357; nb. 14-15; (2015); p. 3273 - 3283, View in Reaxys 2 of 3
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
CHCl3
Comment (IR Spectroscopy)
3390 - 1640 cm**(-1)
Freer, Andrew A.; Isaacs, Neil W.; Kirby, Gordon W.; Snedden, Peter; Tierney, Sean G. T.; Journal of Chemical Research, Miniprint; nb. 2; (1996); p. 601 - 621, View in Reaxys 3 of 3
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
KBr
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Comment (IR Spectroscopy)
2960 - 1090 cm**(-1)
Wanner; Schuenemann; Archiv der Pharmazie; vol. 320; nb. 11; (1987); p. 1161 - 1167, View in Reaxys Mass Spectrometry (2) Description (Mass References Spectrometry) high resolution mass spectrometry (HRMS); spectrum
Mamillapalli, N. Chary; Sekar, Govindasamy; Advanced Synthesis and Catalysis; vol. 357; nb. 14-15; (2015); p. 3273 - 3283, View in Reaxys
high resolution mass spectrometry (HRMS); time-offlight mass spectra (TOFMS); spectrum
Mamillapalli, N. Chary; Sekar, Govindasamy; RSC Advances; vol. 4; nb. 105; (2014); p. 61077 - 61085, View in Reaxys
Reaxys ID 11279683 View in Reaxys
2/3 CAS Registry Number: 125416-37-7 Chemical Name: (R)-mandelic acid piperidine amide Linear Structure Formula: C13H17NO2 Molecular Formula: C13H17NO2 Molecular Weight: 219.283 InChI Key: VBZMYBKKVZQZPT-GFCCVEGCSA-N Note:
O HO N
Substance Label (2) Label References 7
Hirooka, Yasuo; Ikeuchi, Kazutada; Kawamoto, Yuichiro; Akao, Yusuke; Furuta, Takumi; Asakawa, Tomohiro; Inai, Makoto; Wakimoto, Toshiyuki; Fukuyama, Tohru; Kan, Toshiyuki; Organic Letters; vol. 16; nb. 6; (2014); p. 1646 - 1649, View in Reaxys
(R)-1e
Onomura, Osamu; Mitsuda, Masaru; Nguyen, My Thi Thuy; Demizu, Yosuke; Tetrahedron Letters; vol. 48; nb. 52; (2007); p. 9080 - 9084, View in Reaxys
Druglikeness (1) 1 of 1
LogP
1.254
H Bond Donors
1
H Bond Acceptors
3
Rotatable Bonds
3
TPSA
40.54
Lipinski Number
4
Veber Number
2
Reaxys ID 11279684 View in Reaxys
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3/3
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Linear Structure Formula: C13H17NO2 Molecular Formula: C13H17NO2 Molecular Weight: 219.283 InChI Key: VBZMYBKKVZQZPT-LBPRGKRZSA-N Note: O HO N
Substance Label (2) Label References 4bG
Bai, Jianfei; Zambron, Bartosz K.; Vogel, Pierre; Organic Letters; vol. 16; nb. 2; (2014); p. 604 - 607, View in Reaxys
(S)-1e
Onomura, Osamu; Mitsuda, Masaru; Nguyen, My Thi Thuy; Demizu, Yosuke; Tetrahedron Letters; vol. 48; nb. 52; (2007); p. 9080 - 9084, View in Reaxys
Druglikeness (1) 1 of 1
LogP
1.254
H Bond Donors
1
H Bond Acceptors
3
Rotatable Bonds
3
TPSA
40.54
Lipinski Number
4
Veber Number
2
Copyright Š 2018 Elsevier Life Sciences IP Limited except certain content provided by third parties. Reaxys is a trademark of Elsevier Life Sciences IP Limited.
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2018-08-10 15:42:36