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2018-05-11 16h:41m:16s (UTC)
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Reaxys ID 1949391 View in Reaxys
1/1 CAS Registry Number: 50493-10-2 Chemical Name: 1-methoxy-2-naphthaldehyde; 1-methoxynaphthalene-2-carbaldehyde; 1-methoxy-2-formyl naphthalene; 2-formyl-1methoxynaphthalene; 1-methoxy-[2]naphthaldehyde; 1-Methoxy-[2]naphthaldehyd Linear Structure Formula: C12H10O2 Molecular Formula: C12H10O2 Molecular Weight: 186.21 Type of Substance: isocyclic InChI Key: VPMICVLTBHRPNL-UHFFFAOYSA-N Note:
O
O
Substance Label (10) Label References 9
Saito, Hiromu; Uchida, Akira; Watanabe, Soichiro; Journal of Organic Chemistry; vol. 82; nb. 11; (2017); p. 5663 5668, View in Reaxys
S6
Patent; Vanderbilt University; Skaar, Eric P.; Surdel, Matthew; Sulikowski, Gary A.; Dutter, Brendan; Reid, Paul; Waterson, Alex; (62 pag.); US2016/213780; (2016); (A1) English, View in Reaxys
34
Basak, Tymoteusz; Grudzień, Krzysztof; Barbasiewicz, Michał; European Journal of Inorganic Chemistry; vol. 2016; nb. 21; (2016); p. 3513 - 3523, View in Reaxys
21a
Kumar, Balagani Sathish; Negi, Arvind S.; Tetrahedron Letters; vol. 56; nb. 18; (2015); p. 2340 - 2344, View in Reaxys
13c
Jimenez-Oses, Gonzalo; Brockway, Anthony J.; Shaw, Jared T.; Houk; Journal of the American Chemical Society; vol. 135; nb. 17; (2013); p. 6633 - 6642, View in Reaxys
5
Benniston, Andrew C.; Fortage, Jerome; Tetrahedron Letters; vol. 49; nb. 27; (2008); p. 4292 - 4295, View in Reaxys
12a
Keum, Young-Soo; Seo, Jong-Su; Li, Qing X.; Synthetic Communications; vol. 35; nb. 20; (2005); p. 2685 - 2693, View in Reaxys
1v
Giurg; Syper; Mlochowski; Polish Journal of Chemistry; vol. 78; nb. 2; (2004); p. 231 - 238, View in Reaxys
8
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
1g
Dubuffet; Loutz; Lavielle; Synthetic Communications; vol. 29; nb. 6; (1999); p. 929 - 936, 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
Melting Point (9) 1 of 9
Melting Point [°C]
61 - 62
Solvent (Melting Point)
ethanol
Location
supporting information
Basak, Tymoteusz; Grudzień, Krzysztof; Barbasiewicz, Michał; European Journal of Inorganic Chemistry; vol. 2016; nb. 21; (2016); p. 3513 - 3523, View in Reaxys 2 of 9
Melting Point [°C]
66 - 68
Location
supporting information
Kumar, Balagani Sathish; Negi, Arvind S.; Tetrahedron Letters; vol. 56; nb. 18; (2015); p. 2340 - 2344, View in Reaxys 3 of 9
Melting Point [°C]
53
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Benniston, Andrew C.; Fortage, Jerome; Tetrahedron Letters; vol. 49; nb. 27; (2008); p. 4292 - 4295, View in Reaxys 4 of 9
Melting Point [°C]
61 - 63
Giurg; Syper; Mlochowski; Polish Journal of Chemistry; vol. 78; nb. 2; (2004); p. 231 - 238, View in Reaxys 5 of 9
Melting Point [°C]
58
Solvent (Melting Point)
light petroleum
Narasimhan,N.S.; Mali,R.S.; Tetrahedron; vol. 31; (1975); p. 1005 - 1009, View in Reaxys 6 of 9
Melting Point [°C]
62 - 63
Das Gupta; Chatterje; Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999); (1973); p. 1802,1805, View in Reaxys 7 of 9
Melting Point [°C]
62 - 62.5
Das Gupta; Chatterje; Indian Journal of Chemistry; vol. 11; (1973); p. 707, View in Reaxys 8 of 9
Melting Point [°C]
46 - 47
Wolter; Kosler; Zeitschrift fuer Chemie (Stuttgart, Germany); vol. 10; (1970); p. 401,402, View in Reaxys 9 of 9
Melting Point [°C]
47
Solvent (Melting Point)
ethanol
Bezdzik; Friedlaender; Monatshefte fuer Chemie; vol. 30; (1909); p. 280, View in Reaxys; Friedlaender; Chemische Berichte; vol. 41; (1908); p. 1038, View in Reaxys Crystal Property Description (4) Colour & Other Location Properties orange
References Saito, Hiromu; Uchida, Akira; Watanabe, Soichiro; Journal of Organic Chemistry; vol. 82; nb. 11; (2017); p. 5663 - 5668, View in Reaxys
brown
Paragraph 0133
yellow
supporting informa- Basak, Tymoteusz; Grudzień, Krzysztof; Barbasiewicz, Michał; European Journal of Inorganic tion Chemistry; vol. 2016; nb. 21; (2016); p. 3513 - 3523, View in Reaxys
weisse Prismen
Patent; Vanderbilt University; Skaar, Eric P.; Surdel, Matthew; Sulikowski, Gary A.; Dutter, Brendan; Reid, Paul; Waterson, Alex; (62 pag.); US2016/213780; (2016); (A1) English, View in Reaxys
Bezdzik; Friedlaender; Monatshefte fuer Chemie; vol. 30; (1909); p. 280, View in Reaxys; Friedlaender; Chemische Berichte; vol. 41; (1908); p. 1038, View in Reaxys
NMR Spectroscopy (12) 1 of 12
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Temperature (NMR Spectroscopy) [°C]
23.94
Frequency (NMR Spectro- 300 scopy) [MHz] Location
supporting information
Saito, Hiromu; Uchida, Akira; Watanabe, Soichiro; Journal of Organic Chemistry; vol. 82; nb. 11; (2017); p. 5663 - 5668, View in Reaxys 2 of 12
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
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Frequency (NMR Spectro- 400 scopy) [MHz] Original Text (NMR Spec- 1H-NMR (400 MHz, CDCl3) δ 10.59 (d, J=0.76 Hz, 1H), 8.23 (d, J=8.16 Hz, 1H), 7.86-7.82 (m, troscopy) 2H), 7.64-7.54 (m, 3H), 4.12 (s, 3H) Location
Paragraph 0133
Signals [ppm]
10.59; 8.23; 7.82 - 7.86; 7.54 - 7.64; 4.12
Kind of signal
d, J=0.76 Hz, 1H; d, J=8.16 Hz, 1H; m, 2H; m, 3H; s, 3H
Patent; Vanderbilt University; Skaar, Eric P.; Surdel, Matthew; Sulikowski, Gary A.; Dutter, Brendan; Reid, Paul; Waterson, Alex; (62 pag.); US2016/213780; (2016); (A1) English, View in Reaxys 3 of 12
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Frequency (NMR Spectro- 100 scopy) [MHz] Original Text (NMR Spec- 13C-NMR (100 MHz) δ 189.6, 162.6, 138.1, 129.4, 128.4, 127.9, 126.9, 124.9, 124.7, 123.2, 122.7, troscopy) 65.7 Location
Paragraph 0133
Signals [ppm]
189.6; 162.6; 138.1; 129.4; 128.4; 127.9; 126.9; 124.9; 124.7; 123.2; 122.7; 65.7
Patent; Vanderbilt University; Skaar, Eric P.; Surdel, Matthew; Sulikowski, Gary A.; Dutter, Brendan; Reid, Paul; Waterson, Alex; (62 pag.); US2016/213780; (2016); (A1) English, View in Reaxys 4 of 12
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 200 scopy) [MHz] Location
supporting information
Basak, Tymoteusz; Grudzień, Krzysztof; Barbasiewicz, Michał; European Journal of Inorganic Chemistry; vol. 2016; nb. 21; (2016); p. 3513 - 3523, View in Reaxys 5 of 12
Description (NMR Spectroscopy)
Chemical shifts; Spectrum
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 50 scopy) [MHz] Location
supporting information
Basak, Tymoteusz; Grudzień, Krzysztof; Barbasiewicz, Michał; European Journal of Inorganic Chemistry; vol. 2016; nb. 21; (2016); p. 3513 - 3523, View in Reaxys 6 of 12
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 300 scopy) [MHz]
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Location
supporting information
Kumar, Balagani Sathish; Negi, Arvind S.; Tetrahedron Letters; vol. 56; nb. 18; (2015); p. 2340 - 2344, View in Reaxys 7 of 12
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 75 scopy) [MHz] Location
supporting information
Kumar, Balagani Sathish; Negi, Arvind S.; Tetrahedron Letters; vol. 56; nb. 18; (2015); p. 2340 - 2344, View in Reaxys 8 of 12
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
chloroform-d1
Frequency (NMR Spectro- 500 scopy) [MHz] Location
supporting information
Ganguly, Aniruddha; Ghosh, Soumen; Kar, Samiran; Guchhait, Nikhil; Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy; vol. 143; (2015); p. 72 - 80, View in Reaxys 9 of 12
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3
Temperature (NMR Spectroscopy) [°C]
25
Frequency (NMR Spectro- 300 scopy) [MHz] Benniston, Andrew C.; Fortage, Jerome; Tetrahedron Letters; vol. 49; nb. 27; (2008); p. 4292 - 4295, View in Reaxys 10 of 12
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectroscopy)
CDCl3
Temperature (NMR Spectroscopy) [°C]
25
Frequency (NMR Spectro- 75 scopy) [MHz] Benniston, Andrew C.; Fortage, Jerome; Tetrahedron Letters; vol. 49; nb. 27; (2008); p. 4292 - 4295, View in Reaxys 11 of 12
Description (NMR Spectroscopy)
Chemical shifts
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectroscopy)
CDCl3
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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Frequency (NMR Spectro- 300 scopy) [MHz] Giurg; Syper; Mlochowski; Polish Journal of Chemistry; vol. 78; nb. 2; (2004); p. 231 - 238, View in Reaxys 12 of 12
Nucleus (NMR Spectroscopy)
1H
Coupling Nuclei
1H
Solvents (NMR Spectroscopy)
CDCl3
Frequency (NMR Spectro- 300 scopy) [MHz] Giurg; Syper; Mlochowski; Polish Journal of Chemistry; vol. 78; nb. 2; (2004); p. 231 - 238, View in Reaxys IR Spectroscopy (2) 1 of 2
Description (IR Spectroscopy)
Bands
Location
supporting information
Kumar, Balagani Sathish; Negi, Arvind S.; Tetrahedron Letters; vol. 56; nb. 18; (2015); p. 2340 - 2344, View in Reaxys 2 of 2
Description (IR Spectroscopy)
IR
Das Gupta; Chatterje; Indian Journal of Chemistry; vol. 11; (1973); p. 707, View in Reaxys; Das Gupta; Chatterje; Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999); (1973); p. 1802,1805, View in Reaxys Mass Spectrometry (2) Description (Mass Location Spectrometry)
Peak
References
spectrum
1187.1 m/z
Patent; Vanderbilt University; Skaar, Eric P.; Surdel, Matthew; Sulikowski, Gary A.; Dutter, Brendan; Reid, Paul; Waterson, Alex; (62 pag.); US2016/213780; (2016); (A1) English, View in Reaxys
Paragraph 0133
electrospray ionisa- supporting information (ESI); spection trum
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.
Kumar, Balagani Sathish; Negi, Arvind S.; Tetrahedron Letters; vol. 56; nb. 18; (2015); p. 2340 - 2344, View in Reaxys
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