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2018-05-11 16h:47m:49s (UTC)
O
1. Query O
Search as: As drawn ))
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Reaxys ID 2208929 View in Reaxys
1/1 CAS Registry Number: 56679-88-0 Chemical Name: 3-methoxy-naphthalene-2-carbaldehyde; 3-methoxy-2-naphthylaldehyde; 3-methoxy-2-naphthaldehyde; 3-methoxynaphthaldehyde Linear Structure Formula: CH3OC10H6CHO Molecular Formula: C12H10O2 Molecular Weight: 186.21 Type of Substance: isocyclic InChI Key: OQDOWNJLYIFTHK-UHFFFAOYSA-N Note:
O
O
Substance Label (6) Label References VII-1
Patent; East China University of Science and Technology; Wang, Limin; Wu, Xunshen; Yang, Yang; Wu, Shengying; Wang, Feng; Wang, Guifeng; Tian, He; Wang, Zhenyan; Chen, Lirong; Huang, Zhuo; (22 pag.); CN105601608; (2016); (A) Chinese, View in Reaxys
11c
Keum, Young-Soo; Seo, Jong-Su; Li, Qing X.; Synthetic Communications; vol. 35; nb. 20; (2005); p. 2685 - 2693, View in Reaxys
6
Wu, Kun-Chan; Lin, Yu-Shan; Yeh, Yu-Shan; Chen, Chun-Yen; Ahmed, Moawia O.; Chou, Pi-Tai; Hon, YungSon; Tetrahedron; vol. 60; nb. 51; (2004); p. 11861 - 11868, View in Reaxys
7
Ranade, Anup A.; Joseph, Augustine R.; Kumbhar, Virendra B.; Paradkar, Madhusudan V.; Journal of Chemical Research, Miniprint; nb. 8; (2003); p. 857 - 868, View in Reaxys; Ranade, Anup A.; Joseph, Augustine R.; Kumbhar, Virendra B.; Paradkar, Madhusudan V.; Journal of Chemical Research, Miniprint; nb. 11; (2003); p. 1175 - 1184, View in Reaxys
VII
Kalechits; Ol'khovik; Kalosha; Skakovskii; Pap; Zenyuk; Matveenko; Russian Journal of General Chemistry; vol. 71; nb. 8; (2001); p. 1257 - 1260, View in Reaxys
18
Kolotuchin, Sergei V.; Meyers; Journal of Organic Chemistry; vol. 65; nb. 10; (2000); p. 3018 - 3026, View in Reaxys
Druglikeness (1) 1 of 1
LogP
2.899
H Bond Donors
0
H Bond Acceptors
1
Rotatable Bonds
2
TPSA
26.3
Lipinski Number
4
Veber Number
2
Derivative (1) Comment (Derivative) 2,4-Dinitro-phenylhydrazon, F: 255-257grad
References Prshijalgowskaja et al.; J. Gen. Chem. USSR (Engl. Transl.); vol. 34; (1964); p. 1570,1580, View in Reaxys
Melting Point (5) 1 of 5
Melting Point [°C]
94 - 96
Solvent (Melting Point)
hexane; ethyl acetate
Location
supporting information
Legouin, Beatrice; Gayral, Maud; Uriac, Philippe; Cupif, Jean-Francois; Levoin, Nicolas; Toupet, Loic; Van De Weghe, Pierre; European Journal of Organic Chemistry; nb. 28; (2010); p. 5503 - 5508, View in Reaxys 2 of 5
Melting Point [°C]
89 - 91
Batt; Maynard; Petraitis; Shaw; Galbraith; Harris; Journal of Medicinal Chemistry; vol. 33; nb. 1; (1990); p. 360 - 370, View in Reaxys 3 of 5
Melting Point [°C]
93
Solvent (Melting Point)
hexane
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Narasimhan,N.S.; Mali,R.S.; Tetrahedron; vol. 31; (1975); p. 1005 - 1009, View in Reaxys 4 of 5
Melting Point [°C]
87 - 89
Solvent (Melting Point)
petroleum ether
Woodcock; Davies; Journal of the Chemical Society; (1958); p. 4723,4726, View in Reaxys 5 of 5
Melting Point [°C]
92
Solvent (Melting Point)
ethanol
Huisgen; Nakaten; Justus Liebigs Annalen der Chemie; vol. 586; (1954); p. 84,107, View in Reaxys Sublimation (1) Sublimation [°C] 100
Pressure (Sublimation) [Torr]
References
1
Woodcock; Davies; Journal of the Chemical Society; (1958); p. 4723,4726, View in Reaxys
Crystal Property Description (3) Colour & Other Location Properties yellow
References
supporting informa- Oslund, Rob C.; Cermak, Nathan; Gelb, Michael H.; Journal of Medicinal Chemistry; vol. 51; tion nb. 15; (2008); p. 4708 - 4714, View in Reaxys; Lucas, Simon; Heim, Ralf; Negri, Matthias; Antes, Iris; Ries, Christina; Schewe, Katarzyna E.; Bisi, Alessandra; Gobbi, Silvia; Hartmann, Rolf W.; Journal of Medicinal Chemistry; vol. 51; nb. 19; (2008); p. 6138 - 6149, View in Reaxys; Legouin, Beatrice; Gayral, Maud; Uriac, Philippe; Cupif, Jean-Francois; Levoin, Nicolas; Toupet, Loic; Van De Weghe, Pierre; European Journal of Organic Chemistry; nb. 28; (2010); p. 5503 - 5508, View in Reaxys
light-brown
Sawyer, J. Scott; Beight, Douglas W.; Smith, Edward C. R.; Snyder, David W.; Chastain, Marcia K.; Tielking, Richard L.; Hartley, Lawrence W.; Carlson, Donald G.; Journal of Medicinal Chemistry; vol. 48; nb. 3; (2005); p. 893 - 896, View in Reaxys
yellow
Wu, Kun-Chan; Lin, Yu-Shan; Yeh, Yu-Shan; Chen, Chun-Yen; Ahmed, Moawia O.; Chou, Pi-Tai; Hon, Yung-Son; Tetrahedron; vol. 60; nb. 51; (2004); p. 11861 - 11868, View in Reaxys
Energy Barriers (1) References Drakenberg,T.; Sandstroem,J.; Seita,J.; Organic Magnetic Resonance; vol. 11; (1978); p. 246, View in Reaxys NMR Spectroscopy (10) 1 of 10
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 500 scopy) [MHz] Location
supporting information
Lucas, Simon; Heim, Ralf; Negri, Matthias; Antes, Iris; Ries, Christina; Schewe, Katarzyna E.; Bisi, Alessandra; Gobbi, Silvia; Hartmann, Rolf W.; Journal of Medicinal Chemistry; vol. 51; nb. 19; (2008); p. 6138 - 6149, View in Reaxys; Legouin, Beatrice; Gayral, Maud; Uriac, Philippe; Cupif, Jean-Francois; Levoin, Nicolas; Toupet, Loic; Van De Weghe, Pierre; European Journal of Organic Chemistry; nb. 28; (2010); p. 5503 - 5508, View in Reaxys 2 of 10
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 125 scopy) [MHz] Location
supporting information
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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Lucas, Simon; Heim, Ralf; Negri, Matthias; Antes, Iris; Ries, Christina; Schewe, Katarzyna E.; Bisi, Alessandra; Gobbi, Silvia; Hartmann, Rolf W.; Journal of Medicinal Chemistry; vol. 51; nb. 19; (2008); p. 6138 - 6149, View in Reaxys; Legouin, Beatrice; Gayral, Maud; Uriac, Philippe; Cupif, Jean-Francois; Levoin, Nicolas; Toupet, Loic; Van De Weghe, Pierre; European Journal of Organic Chemistry; nb. 28; (2010); p. 5503 - 5508, View in Reaxys 3 of 10
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 300 scopy) [MHz] Location
supporting information
Oslund, Rob C.; Cermak, Nathan; Gelb, Michael H.; Journal of Medicinal Chemistry; vol. 51; nb. 15; (2008); p. 4708 - 4714, View in Reaxys 4 of 10
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3
Batt; Maynard; Petraitis; Shaw; Galbraith; Harris; Journal of Medicinal Chemistry; vol. 33; nb. 1; (1990); p. 360 - 370, View in Reaxys; Sawyer, J. Scott; Beight, Douglas W.; Smith, Edward C. R.; Snyder, David W.; Chastain, Marcia K.; Tielking, Richard L.; Hartley, Lawrence W.; Carlson, Donald G.; Journal of Medicinal Chemistry; vol. 48; nb. 3; (2005); p. 893 - 896, View in Reaxys 5 of 10
Nucleus (NMR Spectroscopy)
1H
Coupling Nuclei
1H
Solvents (NMR Spectroscopy)
CDCl3
Sawyer, J. Scott; Beight, Douglas W.; Smith, Edward C. R.; Snyder, David W.; Chastain, Marcia K.; Tielking, Richard L.; Hartley, Lawrence W.; Carlson, Donald G.; Journal of Medicinal Chemistry; vol. 48; nb. 3; (2005); p. 893 - 896, View in Reaxys 6 of 10
Nucleus (NMR Spectroscopy)
1H
Coupling Nuclei
1H
Solvents (NMR Spectroscopy)
CDCl3
Frequency (NMR Spectro- 400 scopy) [MHz] Wu, Kun-Chan; Lin, Yu-Shan; Yeh, Yu-Shan; Chen, Chun-Yen; Ahmed, Moawia O.; Chou, Pi-Tai; Hon, Yung-Son; Tetrahedron; vol. 60; nb. 51; (2004); p. 11861 - 11868, View in Reaxys 7 of 10
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3
Frequency (NMR Spectro- 400 scopy) [MHz] Wu, Kun-Chan; Lin, Yu-Shan; Yeh, Yu-Shan; Chen, Chun-Yen; Ahmed, Moawia O.; Chou, Pi-Tai; Hon, Yung-Son; Tetrahedron; vol. 60; nb. 51; (2004); p. 11861 - 11868, View in Reaxys
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8 of 10
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
CDCl3
Frequency (NMR Spectro- 100 scopy) [MHz] Wu, Kun-Chan; Lin, Yu-Shan; Yeh, Yu-Shan; Chen, Chun-Yen; Ahmed, Moawia O.; Chou, Pi-Tai; Hon, Yung-Son; Tetrahedron; vol. 60; nb. 51; (2004); p. 11861 - 11868, View in Reaxys 9 of 10
Description (NMR Spectroscopy)
Spin-spin coupling constants
Solvents (NMR Spectroscopy)
CDCl3
Comment (NMR Spectroscopy)
1H-1H
Batt; Maynard; Petraitis; Shaw; Galbraith; Harris; Journal of Medicinal Chemistry; vol. 33; nb. 1; (1990); p. 360 - 370, View in Reaxys 10 of 10
Description (NMR Spectroscopy)
NMR
Seita et al.; Organic Magnetic Resonance; vol. 11; (1978); p. 239,243, View in Reaxys IR Spectroscopy (2) 1 of 2
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
neat (no solvent)
Wu, Kun-Chan; Lin, Yu-Shan; Yeh, Yu-Shan; Chen, Chun-Yen; Ahmed, Moawia O.; Chou, Pi-Tai; Hon, Yung-Son; Tetrahedron; vol. 60; nb. 51; (2004); p. 11861 - 11868, View in Reaxys 2 of 2
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
paraffin
Comment (IR Spectroscopy)
1700 cm**(-1)
Batt; Maynard; Petraitis; Shaw; Galbraith; Harris; Journal of Medicinal Chemistry; vol. 33; nb. 1; (1990); p. 360 - 370, View in Reaxys Mass Spectrometry (1) Description (Mass Location Spectrometry) HRMS (High resolution mass spectrometry); ESI (Electrospray ionisation); Spectrum
References
supporting informa- Legouin, Beatrice; Gayral, Maud; Uriac, Philippe; Cupif, Jean-Francois; Levoin, Nicolas; tion Toupet, Loic; Van De Weghe, Pierre; European Journal of Organic Chemistry; nb. 28; (2010); p. 5503 - 5508, View in Reaxys
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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