Query Query
1. Query N
Results
Date
1 substances in Reaxys
2018-03-18 19h:26m:12s (EST)
Search as: As drawn
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Reaxys ID 1241120 View in Reaxys
1/1 CAS Registry Number: 42951-62-2 Chemical Name: 1-hexyl-1H-indole; N-n-hexylindole; 1-hexylindole; 1-hexylindole; N-hexylindole; N-hexyl-indole; 1-Hexylindole Linear Structure Formula: (C6H13)C8H6N Molecular Formula: C14H19N Molecular Weight: 201.312 Type of Substance: heterocyclic InChI Key: NOKPEQGJKFRMEL-UHFFFAOYSA-N Note:
N
Substance Label (10) Label References 14i
Yonekura, Kyohei; Iketani, Yoshihiko; Sekine, Masaru; Tani, Tomohiro; Matsui, Fumiya; Kamakura, Daiki; Tsuchimoto, Teruhisa; Organometallics; vol. 36; nb. 17; (2017); p. 3234 - 3249, View in Reaxys
5
Pandey, Vinay Kumar; Anbarasan, Pazhamalai; Journal of Organic Chemistry; vol. 82; nb. 23; (2017); p. 12328 - 12336, View in Reaxys
4e
Mohammadi Ziarani; Hajiabbasi; Badiei; Journal of the Iranian Chemical Society; vol. 12; nb. 9; (2015); p. 1649 - 1654, View in Reaxys
1d
Sunke, Rajnikanth; Kumar, Vimal; Ashfaq, Mohd Ashraf; Yellanki, Swapna; Medisetti, Raghavender; Kulkarni, Pushkar; Shivaji Ramarao, E. V. Venkat; Ehtesham, Nasreen Z.; Pal, Manojit; RSC Advances; vol. 5; nb. 56; (2015); p. 44722 - 44727, View in Reaxys
1e
Jella, Rama Raju; Nagarajan, Rajagopal; Tetrahedron; vol. 69; nb. 48; (2013); p. 10249 - 10253, View in Reaxys
6d
Nguyen, John D.; D'Amato, Erica M.; Narayanam, Jagan M. R.; Stephenson, Corey R. J.; Nature Chemistry; vol. 4; nb. 10; (2012); p. 854 - 859, View in Reaxys
1c
Qi, Ting; Qiu, Wenfeng; Liu, Yunqi; Zhang, Hengjun; Gao, Xike; Liu, Ying; Lu, Kun; Du, Chunyan; Yu, Gui; Zhu, Daoben; Journal of Organic Chemistry; vol. 73; nb. 12; (2008); p. 4638 - 4643, View in Reaxys
4c
Mohanakrishnan, Arasambattu K.; Arul Clement; Amaladass; Thirunavukkarasu; Tetrahedron Letters; vol. 48; nb. 49; (2007); p. 8715 - 8720, View in Reaxys
2
Abel, Ernesto; Fedders, Megan F.; Gokel, George W.; Journal of the American Chemical Society; vol. 117; nb. 4; (1995); p. 1265 - 1270, View in Reaxys; Abel, Ernesto; De Wall, Stephen L.; Edwards, W. Barry; Lalitha; Covey, Douglas F.; Gokel, George W.; Journal of Organic Chemistry; vol. 65; nb. 19; (2000); p. 5901 - 5909, View in Reaxys
1 (R=Bu)
Hegedus, Louis S.; Winton, Peter M.; Varaprath Sudarsanan; Journal of Organic Chemistry; vol. 46; nb. 11; (1981); p. 2215 - 2221, View in Reaxys
Patent-Specific Data (2) Prophetic ComReferences pound Patent; THE ROYAL INSTITUTION FOR THE ADVANCEMENT OF LEARNING/MCGILL UNIVERSITY; FLORIDA INSTITUTE OF TECHNOLOGY; POWELL, William S.; ROKACH, Joshua; WO2010/127452; (2010); (A1) English, View in Reaxys prophetic product
Patent; Sterling Drug Inc.; US4075224; (1978); (A1) English, View in Reaxys; Patent; Sterling Drug Inc.; US4322352; (1982); (A1) English, View in Reaxys; Patent; Sterling Drug Inc.; US4251446; (1981); (A1) English, View in Reaxys; Patent; Sterling Drug Inc.; US4307018; (1981); (A1) English, View in Reaxys; Patent; The Hilton-Davis Chemical Co.; US4451657; (1984); (A1) English, View in Reaxys; Patent; Sterling Drug Inc.; US4257954; (1981); (A1) English, View in Reaxys; Patent; Sterling Drug Inc.; US4417059; (1983); (A1) English, View in Reaxys
Druglikeness (1) 1 of 1
LogP
4.967
H Bond Donors
0
H Bond Acceptors
1
Rotatable Bonds
5
TPSA
4.93
Lipinski Number
4
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Veber Number Boiling Point (1) Boiling Point [°C] 105 - 108
2
Pressure (Boiling Point) [Torr]
References
0.02
Patent; Ciba-Geigy AG; CH556839; (1974); DE2257710; Chem.Abstr.; vol. 79; nb. 67821, View in Reaxys
Refractive Index (1) Refractive Index Wavelength (Refractive Index) [nm]
Temperature (Refractive Index) [°C]
References
1.5493
20
Patent; Ciba-Geigy AG; CH556839; (1974); DE2257710; Chem.Abstr.; vol. 79; nb. 67821, View in Reaxys
589
Crystal Property Description (2) Colour & Other Location Properties yellow
supporting information
yellow
References Baehn, Sebastian; Imm, Sebastian; Mevius, Kathleen; Neubert, Lorenz; Tillack, Annegret; Williams, Jonathan M. J.; Beller, Matthias; Chemistry - A European Journal; vol. 16; nb. 12; (2010); p. 3590 - 3593, View in Reaxys Karchava; Shuleva; Ovcharenko; Yurovskaya; Chemistry of Heterocyclic Compounds; vol. 46; nb. 3; (2010); p. 291 - 301, View in Reaxys
NMR Spectroscopy (6) 1 of 6
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
300
Location
supporting information
Baehn, Sebastian; Imm, Sebastian; Mevius, Kathleen; Neubert, Lorenz; Tillack, Annegret; Williams, Jonathan M. J.; Beller, Matthias; Chemistry - A European Journal; vol. 16; nb. 12; (2010); p. 3590 - 3593, View in Reaxys 2 of 6
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
75
Location
supporting information
Baehn, Sebastian; Imm, Sebastian; Mevius, Kathleen; Neubert, Lorenz; Tillack, Annegret; Williams, Jonathan M. J.; Beller, Matthias; Chemistry - A European Journal; vol. 16; nb. 12; (2010); p. 3590 - 3593, View in Reaxys 3 of 6
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- dimethylsulfoxide-d6 scopy) Frequency (NMR Spectroscopy) [MHz]
400
Karchava; Shuleva; Ovcharenko; Yurovskaya; Chemistry of Heterocyclic Compounds; vol. 46; nb. 3; (2010); p. 291 - 301, View in Reaxys
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4 of 6
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]
400
Qi, Ting; Qiu, Wenfeng; Liu, Yunqi; Zhang, Hengjun; Gao, Xike; Liu, Ying; Lu, Kun; Du, Chunyan; Yu, Gui; Zhu, Daoben; Journal of Organic Chemistry; vol. 73; nb. 12; (2008); p. 4638 - 4643, View in Reaxys 5 of 6
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]
100
Qi, Ting; Qiu, Wenfeng; Liu, Yunqi; Zhang, Hengjun; Gao, Xike; Liu, Ying; Lu, Kun; Du, Chunyan; Yu, Gui; Zhu, Daoben; Journal of Organic Chemistry; vol. 73; nb. 12; (2008); p. 4638 - 4643, View in Reaxys 6 of 6
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- CDCl3 scopy) Abel, Ernesto; Fedders, Megan F.; Gokel, George W.; Journal of the American Chemical Society; vol. 117; nb. 4; (1995); p. 1265 - 1270, View in Reaxys IR Spectroscopy (2) 1 of 2
Description (IR Spectroscopy)
ATR-FTIR (attenuated total reflectance Fourier transform infrared spectroscopy); Bands
Location
supporting information
Baehn, Sebastian; Imm, Sebastian; Mevius, Kathleen; Neubert, Lorenz; Tillack, Annegret; Williams, Jonathan M. J.; Beller, Matthias; Chemistry - A European Journal; vol. 16; nb. 12; (2010); p. 3590 - 3593, View in Reaxys 2 of 2
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
various solvent(s)
Comment (IR Spectroscopy)
2934 - 426 cm**(-1)
Abel, Ernesto; Fedders, Megan F.; Gokel, George W.; Journal of the American Chemical Society; vol. 117; nb. 4; (1995); p. 1265 - 1270, View in Reaxys Mass Spectrometry (3) Description (Mass Location Spectrometry)
References
EI (Electron impact); Spectrum
supporting information
Baehn, Sebastian; Imm, Sebastian; Mevius, Kathleen; Neubert, Lorenz; Tillack, Annegret; Williams, Jonathan M. J.; Beller, Matthias; Chemistry - A European Journal; vol. 16; nb. 12; (2010); p. 3590 - 3593, View in Reaxys
HRMS (High resolution mass spectrometry); ESI (Electrospray ionisation); TOFMS (Time of flight mass spec-
supporting information
Baehn, Sebastian; Imm, Sebastian; Mevius, Kathleen; Neubert, Lorenz; Tillack, Annegret; Williams, Jonathan M. J.; Beller, Matthias; Chemistry - A European Journal; vol. 16; nb. 12; (2010); p. 3590 - 3593, 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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trum); LCMS (Liquid chromatography mass spectrometry); Spectrum EI (Electron impact); Spectrum
Karchava; Shuleva; Ovcharenko; Yurovskaya; Chemistry of Heterocyclic Compounds; vol. 46; nb. 3; (2010); p. 291 - 301, 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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