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Date
3 substances in Reaxys
2018-06-21 21h:15m:23s (UTC)
O
O
1. Query
Search as: As drawn ))
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Reaxys ID 1968659 View in Reaxys
1/3 CAS Registry Number: 25017-68-9 Chemical Name: 9-acetoxy-9H-fluorene; 9H-fluoren-9-yl acetate; fluoren-9-yl acetate; 9-fluorenyl acetate; 9-fluorenylacetate; 9-acetoxyfluorene; acetic acid fluoren-9-yl ester Linear Structure Formula: C15H12O2 Molecular Formula: C15H12O2 Molecular Weight: 224.259 Type of Substance: isocyclic InChI Key: UWSLPNWPRYFAMX-UHFFFAOYSA-N Note:
O
O
Substance Label (15) Label References 3a
Wei, Baosheng; Li, Heng; Zhang, Wen-Xiong; Xi, Zhenfeng; Organometallics; vol. 34; nb. 7; (2015); p. 1339 - 1344, View in Reaxys
7j
Correa, Arkaitz; Leon, Thierry; Martin, Ruben; Journal of the American Chemical Society; vol. 136; nb. 3; (2014); p. 1062 - 1069, View in Reaxys
6l
Hattori, Kazuyuki; Sajiki, Hironao; Hirota, Kosaku; Tetrahedron; vol. 57; nb. 23; (2001); p. 4817 - 4824, View in Reaxys
9
De Voss, James J.; Sibbesen, Ole; Zhang, Zhoupeng; Ortiz De Montellano, Paul R.; Journal of the American Chemical Society; vol. 119; nb. 24; (1997); p. 5489 - 5498, View in Reaxys
3u
Strazzolini, Paolo; Giumanini, Angelo G.; Verardo, Giancarlo; Tetrahedron; vol. 50; nb. 1; (1994); p. 217 - 254, View in Reaxys
IV
Honzl, J.; Metalova, M.; Journal of Organometallic Chemistry; vol. 185; nb. 3; (1980); p. 297 - 306, View in Reaxys; Fuzhenkova, A. V.; Tyryshkin, N. I.; Russian Journal of General Chemistry; vol. 63; nb. 1.1; (1993); p. 76 - 80; Zhurnal Obshchei Khimii; vol. 63; nb. 1; (1993); p. 106 - 110, View in Reaxys
4
Wan, Peter; Krogh, Erik; Journal of the American Chemical Society; vol. 111; nb. 13; (1989); p. 4887 - 4895, View in Reaxys
8g
Futami; Hishino; Kurosawa; Bulletin of the Chemical Society of Japan; vol. 62; nb. 11; (1989); p. 3567 - 3571, View in Reaxys
6m
Citterio, Attilio; Santi, Roberto; Pagani, Anselmo; Journal of Organic Chemistry; vol. 52; nb. 22; (1987); p. 4925 4927, View in Reaxys
2b
Honzl, Jan; Lovy, Jan; Tetrahedron; vol. 40; nb. 10; (1984); p. 1885 - 1892, View in Reaxys
4c
Degrand, Chantal; Belot, Gerard; Compagnon, Paul-Louis; Gasquez, Francoise; Canadian Journal of Chemistry; vol. 61; (1983); p. 2581 - 2589, View in Reaxys
2
Ohashi, Mamoru; Furukawa, Yuji; Tsujimoto, Kazuo; Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999); (1980); p. 2613 - 2616, View in Reaxys
VII
Ohashi et al.; Chemistry Letters; (1977); p. 543, View in Reaxys
VI
Shirafuji,T. et al.; Bulletin of the Chemical Society of Japan; vol. 46; (1973); p. 2249 - 2251, View in Reaxys
14
Bartle et al.; Journal of the Chemical Society [Section] B: Physical Organic; (1971); p. 388, View in Reaxys
Druglikeness (1) 1 of 1
LogP
3.444
H Bond Donors
0
H Bond Acceptors
2
Rotatable Bonds
2
TPSA
26.3
Lipinski Number
4
Veber Number
2
Related Structure (2) Related Structure References als 9-Acetoxy-fluo- Henstock; Journal of the Chemical Society; vol. 119; (1921); p. 1463, View in Reaxys ren angesehene Verbindung
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C15H12O2 s. E II 5, 583. Eine von.
Beilstein Handbook, View in Reaxys
Melting Point (13) 1 of 13
Melting Point [°C]
68 - 69
Location
supporting information
Correa, Arkaitz; Leon, Thierry; Martin, Ruben; Journal of the American Chemical Society; vol. 136; nb. 3; (2014); p. 1062 1069, View in Reaxys 2 of 13
Melting Point [°C]
67
Hattori, Kazuyuki; Sajiki, Hironao; Hirota, Kosaku; Tetrahedron; vol. 57; nb. 23; (2001); p. 4817 - 4824, View in Reaxys 3 of 13
Melting Point [°C]
71
Strazzolini, Paolo; Giumanini, Angelo G.; Verardo, Giancarlo; Tetrahedron; vol. 50; nb. 1; (1994); p. 217 - 254, View in Reaxys 4 of 13
Melting Point [°C]
66 - 67
Solvent (Melting Point)
hexane
Fuzhenkova, A. V.; Tyryshkin, N. I.; Russian Journal of General Chemistry; vol. 63; nb. 1.1; (1993); p. 76 - 80; Zhurnal Obshchei Khimii; vol. 63; nb. 1; (1993); p. 106 - 110, View in Reaxys 5 of 13
Melting Point [°C]
72
Tyryshkin, N. I.; Vedernikov, A. N.; Solomonov, B. N.; Garifzyanova, G. G.; J. Gen. Chem. USSR (Engl. Transl.); vol. 62; nb. 2.2; (1992); p. 375 - 378,303 - 305, View in Reaxys 6 of 13
Melting Point [°C]
112 - 113
Praefcke; Weichsel; Tetrahedron Letters; (1976); p. 1787, View in Reaxys 7 of 13
Melting Point [°C]
70 - 72
Horner,L.; Fernekess,H.; Chemische Berichte; vol. 94; (1961); p. 712 - 724, View in Reaxys 8 of 13
Melting Point [°C]
70
Kliegl; Chemische Berichte; vol. 62; (1929); p. 1330; Chemische Berichte; vol. 64; (1931); p. 2422, View in Reaxys 9 of 13
Melting Point [°C]
69.5
Solvent (Melting Point)
ethanol
Kuhn; Wassermann; Chemische Berichte; vol. 58; (1925); p. 2230, View in Reaxys 10 of 13
Melting Point [°C]
69.5
Solvent (Melting Point)
aq. acetic acid
Kuhn; Wassermann; Chemische Berichte; vol. 58; (1925); p. 2230, View in Reaxys 11 of 13
Melting Point [°C]
75
Staudinger; Gaule; Chemische Berichte; vol. 49; (1916); p. 1959, View in Reaxys; Barbier; Chemische Berichte; vol. 8; (1875); p. 829; Annales de Chimie (Cachan, France); vol. <5> 7; (1876); p. 507, View in Reaxys 12 of 13
Solvent (Melting Point)
diethyl ether; ethanol
Schmidt; Mezger; Chemische Berichte; vol. 39; (1906); p. 3899,4928, View in Reaxys 13 of 13
Melting Point [°C]
69 - 70
Solvent (Melting Point)
ethanol
Schmidt; Mezger; Chemische Berichte; vol. 39; (1906); p. 3899,4928, View in Reaxys Crystal Property Description (3) Colour & Other Location Properties white
Tafeln
References
supporting informa- Correa, Arkaitz; Leon, Thierry; Martin, Ruben; Journal of the American Chemical Society; tion vol. 136; nb. 3; (2014); p. 1062 - 1069, View in Reaxys; Wei, Baosheng; Li, Heng; Zhang, WenXiong; Xi, Zhenfeng; Organometallics; vol. 34; nb. 7; (2015); p. 1339 - 1344, View in Reaxys Schmidt; Mezger; Chemische Berichte; vol. 39; (1906); p. 3899,4928, View in Reaxys
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Prismen
Schmidt; Mezger; Chemische Berichte; vol. 39; (1906); p. 3899,4928, View in Reaxys
NMR Spectroscopy (18) 1 of 18
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 400 scopy) [MHz] Location
supporting information
Wei, Baosheng; Li, Heng; Zhang, Wen-Xiong; Xi, Zhenfeng; Organometallics; vol. 34; nb. 7; (2015); p. 1339 - 1344, View in Reaxys 2 of 18
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 100 scopy) [MHz] Location
supporting information
Wei, Baosheng; Li, Heng; Zhang, Wen-Xiong; Xi, Zhenfeng; Organometallics; vol. 34; nb. 7; (2015); p. 1339 - 1344, View in Reaxys 3 of 18
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Temperature (NMR Spectroscopy) [°C]
20
Frequency (NMR Spectro- 400 scopy) [MHz] Location
supporting information
Correa, Arkaitz; Leon, Thierry; Martin, Ruben; Journal of the American Chemical Society; vol. 136; nb. 3; (2014); p. 1062 1069, View in Reaxys 4 of 18
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Temperature (NMR Spectroscopy) [°C]
20
Frequency (NMR Spectro- 101 scopy) [MHz] Location
supporting information
Correa, Arkaitz; Leon, Thierry; Martin, Ruben; Journal of the American Chemical Society; vol. 136; nb. 3; (2014); p. 1062 1069, View in Reaxys 5 of 18
Description (NMR Spectroscopy)
Chemical shifts
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Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Baba, Haruka; Moriyama, Katsuhiko; Togo, Hideo; Tetrahedron Letters; vol. 52; nb. 33; (2011); p. 4303 - 4307, View in Reaxys 6 of 18
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Baba, Haruka; Moriyama, Katsuhiko; Togo, Hideo; Tetrahedron Letters; vol. 52; nb. 33; (2011); p. 4303 - 4307, View in Reaxys 7 of 18
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
CDCl3
Frequency (NMR Spectro- 100 scopy) [MHz] Comment (NMR Spectroscopy)
ambient temperature
Hattori, Kazuyuki; Sajiki, Hironao; Hirota, Kosaku; Tetrahedron; vol. 57; nb. 23; (2001); p. 4817 - 4824, View in Reaxys 8 of 18
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3
Frequency (NMR Spectro- 400 scopy) [MHz] Comment (NMR Spectroscopy)
ambient temperature
Hattori, Kazuyuki; Sajiki, Hironao; Hirota, Kosaku; Tetrahedron; vol. 57; nb. 23; (2001); p. 4817 - 4824, View in Reaxys 9 of 18
Nucleus (NMR Spectroscopy)
1H
Coupling Nuclei
1H
Solvents (NMR Spectroscopy)
CDCl3
Frequency (NMR Spectro- 400 scopy) [MHz] Comment (NMR Spectroscopy)
ambient temperature
Hattori, Kazuyuki; Sajiki, Hironao; Hirota, Kosaku; Tetrahedron; vol. 57; nb. 23; (2001); p. 4817 - 4824, View in Reaxys 10 of 18
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3
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Strazzolini, Paolo; Giumanini, Angelo G.; Verardo, Giancarlo; Tetrahedron; vol. 50; nb. 1; (1994); p. 217 - 254, View in Reaxys 11 of 18
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
CDCl3
Strazzolini, Paolo; Giumanini, Angelo G.; Verardo, Giancarlo; Tetrahedron; vol. 50; nb. 1; (1994); p. 217 - 254, View in Reaxys 12 of 18
Description (NMR Spectroscopy)
Spin-spin coupling constants
Solvents (NMR Spectroscopy)
CDCl3
Comment (NMR Spectroscopy)
1H-1H
Strazzolini, Paolo; Giumanini, Angelo G.; Verardo, Giancarlo; Tetrahedron; vol. 50; nb. 1; (1994); p. 217 - 254, View in Reaxys 13 of 18
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CCl4
Fuzhenkova, A. V.; Tyryshkin, N. I.; Russian Journal of General Chemistry; vol. 63; nb. 1.1; (1993); p. 76 - 80; Zhurnal Obshchei Khimii; vol. 63; nb. 1; (1993); p. 106 - 110, View in Reaxys 14 of 18
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Honzl, Jan; Lovy, Jan; Tetrahedron; vol. 40; nb. 10; (1984); p. 1885 - 1892, View in Reaxys 15 of 18
Description (NMR Spectroscopy)
CIDNP
Honzl, Jan; Lovy, Jan; Tetrahedron; vol. 40; nb. 10; (1984); p. 1885 - 1892, View in Reaxys 16 of 18
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Ohashi, Mamoru; Furukawa, Yuji; Tsujimoto, Kazuo; Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999); (1980); p. 2613 - 2616, View in Reaxys; Honzl, J.; Metalova, M.; Journal of Organometallic Chemistry; vol. 185; nb. 3; (1980); p. 297 - 306, View in Reaxys 17 of 18
Description (NMR Spectroscopy)
NMR
Comment (NMR Spectroscopy)
1H
Praefcke; Weichsel; Tetrahedron Letters; (1976); p. 1787, View in Reaxys 18 of 18
Description (NMR Spectroscopy)
NMR
Comment (NMR Spectroscopy)
S.389, 391
Bartle et al.; Journal of the Chemical Society [Section] B: Physical Organic; (1971); p. 388, View in Reaxys IR Spectroscopy (4)
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1 of 4
Description (IR Spectroscopy)
Bands
Comment (IR Spectroscopy)
neat (no solvent)
Baba, Haruka; Moriyama, Katsuhiko; Togo, Hideo; Tetrahedron Letters; vol. 52; nb. 33; (2011); p. 4303 - 4307, View in Reaxys 2 of 4
Description (IR Spectroscopy)
Bands
Comment (IR Spectroscopy)
3030 - 539 cm**(-1)
Strazzolini, Paolo; Giumanini, Angelo G.; Verardo, Giancarlo; Tetrahedron; vol. 50; nb. 1; (1994); p. 217 - 254, View in Reaxys 3 of 4
Description (IR Spectroscopy)
Bands
Comment (IR Spectroscopy)
1735 - 1230 cm**(-1)
Fuzhenkova, A. V.; Tyryshkin, N. I.; Russian Journal of General Chemistry; vol. 63; nb. 1.1; (1993); p. 76 - 80; Zhurnal Obshchei Khimii; vol. 63; nb. 1; (1993); p. 106 - 110, View in Reaxys 4 of 4
Description (IR Spectroscopy)
IR
Praefcke; Weichsel; Tetrahedron Letters; (1976); p. 1787, View in Reaxys Mass Spectrometry (2) Description (Mass References Spectrometry) HRMS (High resolution mass spectrometry); ESI (Electrospray ionisation); Spectrum
Baba, Haruka; Moriyama, Katsuhiko; Togo, Hideo; Tetrahedron Letters; vol. 52; nb. 33; (2011); p. 4303 - 4307, View in Reaxys
spectrum
Strazzolini, Paolo; Giumanini, Angelo G.; Verardo, Giancarlo; Tetrahedron; vol. 50; nb. 1; (1994); p. 217 - 254, View in Reaxys
Medchem (1) 1 of 1
Bioassay Category
In Vitro (Efficacy)
Bioassay Name
In Vitro (others)
Substance RN
1968659View in Reaxys
Substance Name
1454905
Qualitative Results
binding activity to P450cam
Measurement Parameter
qualitative
De Voss, James J.; Sibbesen, Ole; Zhang, Zhoupeng; Ortiz De Montellano, Paul R.; Journal of the American Chemical Society; vol. 119; nb. 24; (1997); p. 5489 - 5498, View in Reaxys
Reaxys ID 3336623 View in Reaxys
2/3
O
O
Chemical Name: acetic acid-(9-deuterio-fluoren-9-yl ester); Essigsaeure-(9-deuterio-fluoren-9-ylester) Linear Structure Formula: C15H11DO2 Molecular Formula: C15H12O2 Molecular Weight: 225.251 Type of Substance: isocyclic InChI Key: UWSLPNWPRYFAMX-RWFJLFJASA-N Note:
2
H
Druglikeness (1)
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1 of 1
LogP
3.444
H Bond Donors
0
H Bond Acceptors
2
Rotatable Bonds
2
TPSA
26.3
Lipinski Number
4
Veber Number
2
Melting Point (1) 1 of 1
Melting Point [°C]
69 - 70
Bunton et al.; Journal of the Chemical Society; (1958); p. 3718, View in Reaxys
Reaxys ID 6217921 View in Reaxys
3/3
2H 2H
O
Linear Structure Formula: C15H9D3O2 Molecular Formula: C15H12O2 Molecular Weight: 227.235 Type of Substance: isocyclic InChI Key: UWSLPNWPRYFAMX-FIBGUPNXSA-N Note:
2H
O
Substance Label (1) Label References 9-OAc
Eberson, Lennart; Webber, Andrew; Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry; vol. 36; nb. 1; (1982); p. 53 - 58, View in Reaxys
Druglikeness (1) 1 of 1
LogP
3.444
H Bond Donors
0
H Bond Acceptors
2
Rotatable Bonds
2
TPSA
26.3
Lipinski Number
4
Veber Number
2
Copyright © 2018 Reed Elsevier Properties SA. All rights reserved. Authorized use only. Reaxys® and the Reaxys® trademark are owned and protected by Reed Elsevier Properties SA and used under license.
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