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Date
1 substances in Reaxys
2017-09-21 21h:34m:31s (EST)
Cl
1. Query
F
N
Search as: As drawn
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2017-09-21 21:37:29
Reaxys ID 11422590 View in Reaxys
1/1 CAS Registry Number: 796600-15-2 Chemical Name: 2-chloro-4-fluoro-3-methylbenzonitrile; 198RL18; 2-chloro-4-fluoro-3-methyl-benzonitrile; 2-Chloro-4fluoro-3-methylbenzonitrile Linear Structure Formula: C8H5ClFN Molecular Formula: C8H5ClFN Molecular Weight: 169.586 InChI Key: IOKBJSAKTZEMBR-UHFFFAOYSA-N Note:
Cl F
N
Substance Label (5) Label References 5
Asano, Moriteru; Hitaka, Takenori; Imada, Takashi; Yamada, Masami; Morimoto, Megumi; Shinohara, Hiromi; Hara, Takahito; Yamaoka, Masuo; Santou, Takashi; Nakayama, Masaharu; Imai, Yumi; Habuka, Noriyuki; Yano, Jason; Wilson, Keith; Fujita, Hisashi; Hasuoka, Atsushi; Bioorganic and Medicinal Chemistry Letters; vol. 27; nb. 9; (2017); p. 1897 - 1901, View in Reaxys
4
Saeed, Ashraf; Vaught, Grant M.; Gavardinas, Kostas; Matthews, Donald; Green, Jonathan E.; Losada, Pablo Garcia; Bullock, Heather A.; Calvert, Nathan A.; Patel, Nita J.; Sweetana, Stephanie A.; Krishnan, Venkatesh; Henck, Judith W.; Luz, John G.; Wang, Yong; Jadhav, Prabhakar; Journal of Medicinal Chemistry; vol. 59; nb. 2; (2016); p. 750 - 755, View in Reaxys
11a
Patent; RADIUS HEALTH, INC.; MILLER, Chris, P.; WO2012/47617; (2012); (A1) English, View in Reaxys
165RL87a; 198RL18
Patent; Schlienger, Nathalie; Thygesen, Mikkel Boas; Pawlas, Jan; Badalassi, Fabrizio; Lewinsky, Rasmus; Lund, Birgitte Winther; Olsson, Roger; US2006/160845; (2006); (A1) English, View in Reaxys
14
Patent; ASTRAZENECA AB; WO2004/99144; (2004); (A1) English, View in Reaxys
Patent-Specific Data (2) Location in Patent References Page/Page column
Patent; Bock, Mark Gary; Chikkanna, Dinesh; Gerspacher, Marc; Khairnar, Vinayak; Lagu, Bharat; Pandit, Chetan; US2014/329858; (2014); (A1) English, View in Reaxys Patent; ASTRAZENECA AB; WO2004/99144; (2004); (A1) English, View in Reaxys
Druglikeness (1) 1 of 1
LogP
2.754
H Bond Donors
0
H Bond Acceptors
1
Rotatable Bonds
0
TPSA
23.79
Lipinski Number
4
Veber Number
2
Melting Point (1) 1 of 1
Melting Point [°C]
63 - 65
Location
Page/Page column 46
Patent; ELI LILLY AND COMPANY; WO2006/124447; (2006); (A2) English, View in Reaxys Crystal Property Description (3) Colour & Other Location Properties colourless
supporting information
white
white
References Schlienger, Nathalie; Lund, Birgitte W.; Pawlas, Jan; Badalassi, Fabrizio; Bertozzi, Fabio; Lewinsky, Rasmus; Fejzic, Alma; Thygesen, Mikkel B.; Tabatabaei, Ali; Bradley, Stefania Risso; Gardell, Luis R.; Piu, Fabrice; Olsson, Roger; Journal of Medicinal Chemistry; vol. 52; nb. 22; (2009); p. 7186 - 7191, View in Reaxys Patent; Schlienger, Nathalie; Thygesen, Mikkel Boas; Pawlas, Jan; Badalassi, Fabrizio; Lewinsky, Rasmus; Lund, Birgitte Winther; Olsson, Roger; US2006/160845; (2006); (A1) English, View in Reaxys
Page/Page column 46
Patent; ELI LILLY AND COMPANY; WO2006/124447; (2006); (A2) English, View in Reaxys
NMR Spectroscopy (7)
Copyright © 2017 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.
2/4
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1 of 7
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
400
Saeed, Ashraf; Vaught, Grant M.; Gavardinas, Kostas; Matthews, Donald; Green, Jonathan E.; Losada, Pablo Garcia; Bullock, Heather A.; Calvert, Nathan A.; Patel, Nita J.; Sweetana, Stephanie A.; Krishnan, Venkatesh; Henck, Judith W.; Luz, John G.; Wang, Yong; Jadhav, Prabhakar; Journal of Medicinal Chemistry; vol. 59; nb. 2; (2016); p. 750 - 755, View in Reaxys 2 of 7
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
300
Original Text (NMR Spectroscopy)
1H NMR (300 MHz, CDCls) δ 7.08 (dd, J= 8.6, 8.6 Hz, 1H), 7.54 (dd, J= 8.6, 5.6 Hz, 1H), 2.36 (d, J= 2.4 Hz, 3H).
Location
Page/Page column 25
Patent; ELI LILLY AND COMPANY; JADHAV, Prabhakar Kondaji; SAEED, Ashraf; GREEN, Jonathan Edward; KRISHNAN, Venkatesh; MATTHEWS, Donald Paul; STEPHENSON, Gregory Alan; WO2013/55577; (2013); (A1) English, View in Reaxys 3 of 7
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
400
Location
supporting information
Schlienger, Nathalie; Lund, Birgitte W.; Pawlas, Jan; Badalassi, Fabrizio; Bertozzi, Fabio; Lewinsky, Rasmus; Fejzic, Alma; Thygesen, Mikkel B.; Tabatabaei, Ali; Bradley, Stefania Risso; Gardell, Luis R.; Piu, Fabrice; Olsson, Roger; Journal of Medicinal Chemistry; vol. 52; nb. 22; (2009); p. 7186 - 7191, View in Reaxys 4 of 7
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Location
Page/Page column 88
Comment (NMR Spectroscopy)
Signals given
Patent; TAKEDA PHARMACEUTICAL COMPANY LIMITED; WO2007/15567; (2007); (A1) Japanese, View in Reaxys 5 of 7
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
300
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2017-09-21 21:37:29
Original Text (NMR Spectroscopy)
1H-NMR
Comment (NMR Spectroscopy)
Signals given
Signals [ppm]
7.43; 6.87; 2.36
Kind of signal
dd, 1H, J=5.6, 8.8, Ar-H; t, 1H, J=8.8, Ar-H; d, 3H, J=2.4, CH&3%
(CDCl3, 300 MHz) δ 7.43 (dd, 1H, J=5.6, 8.8, Ar-H), 6.87 (t, 1H, J=8.8, Ar-H), 2.36 (d, 3H, J=2.4, CH3)
Patent; Schlienger, Nathalie; Thygesen, Mikkel Boas; Pawlas, Jan; Badalassi, Fabrizio; Lewinsky, Rasmus; Lund, Birgitte Winther; Olsson, Roger; US2006/160845; (2006); (A1) English, View in Reaxys 6 of 7
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Original Text (NMR Spectroscopy)
1H-NMR (CDCl ) δ 7.43 (dd, 1H, J=5.6, 8.8, Ar-H), 6.87 (t, 1H, J=8.8, Ar-H), 2.36 (d, 3H, 3 J=2.4, CH3).
Comment (NMR Spectroscopy)
Signals given
Patent; Schlienger, Nathalie; Thygesen, Mikkel Boas; Pawlas, Jan; Badalassi, Fabrizio; Lewinsky, Rasmus; Lund, Birgitte Winther; Olsson, Roger; US2006/160845; (2006); (A1) English, View in Reaxys 7 of 7
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
300
Original Text (NMR Spectroscopy)
1H NMR (300 MHz, CDCl ): δ 7.54 (dd, J= 8.6, 5.6 Hz, IH), 7.08 (dd, J = 8.6, 8.6 Hz , IH), 3 2.36 (d, / = 2.4 Hz, 3H)
Location
Page/Page column 46
Comment (NMR Spectroscopy)
Signals given
Patent; ELI LILLY AND COMPANY; WO2006/124447; (2006); (A2) English, View in Reaxys Mass Spectrometry (2) Description (Mass Location Spectrometry)
Comment (Mass Spectrometry)
Peak
GCMS (Gas chro- supporting informatography mass mation spectrometry); Spectrum
GCMS (Gas chromatography mass spectrometry)
References Schlienger, Nathalie; Lund, Birgitte W.; Pawlas, Jan; Badalassi, Fabrizio; Bertozzi, Fabio; Lewinsky, Rasmus; Fejzic, Alma; Thygesen, Mikkel B.; Tabatabaei, Ali; Bradley, Stefania Risso; Gardell, Luis R.; Piu, Fabrice; Olsson, Roger; Journal of Medicinal Chemistry; vol. 52; nb. 22; (2009); p. 7186 - 7191, View in Reaxys
Molecular peak
Copyright © 2017 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.
169 m/z
4/4
Patent; Schlienger, Nathalie; Thygesen, Mikkel Boas; Pawlas, Jan; Badalassi, Fabrizio; Lewinsky, Rasmus; Lund, Birgitte Winther; Olsson, Roger; US2006/160845; (2006); (A1) English, View in Reaxys
2017-09-21 21:37:29