Query Query
Results
Date
1 substances in Reaxys
2017-11-08 09h:23m:58s (EST)
O O
1. Query O
Search as: As drawn
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.
1/4
2017-11-08 09:24:40
Reaxys ID 2049662 View in Reaxys
1/1 CAS Registry Number: 14293-24-4 Chemical Name: 1-(2',5'-dimethoxyphenyl)propan-2-one; (2,5dimethoxy-phenyl)-acetone; (2,5-Dimethoxy-phenyl)-aceton Linear Structure Formula: C11H14O3 Molecular Formula: C11H14O3 Molecular Weight: 194.23 Type of Substance: isocyclic InChI Key: RUCPISZJMCQMPY-UHFFFAOYSA-N Note:
O O
O
Substance Label (2) Label References 25
Gill, Melvyn; Harte, Michael F.; Ten, Abilio; Australian Journal of Chemistry; vol. 53; nb. 4; (2000); p. 245 256, View in Reaxys
1p
Dupont, Romain; Cotelle, Philippe; Synthesis; nb. 9; (1999); p. 1651 - 1655, View in Reaxys
Druglikeness (1) 1 of 1
LogP
1.544
H Bond Donors
0
H Bond Acceptors
1
Rotatable Bonds
4
TPSA
35.53
Lipinski Number
4
Veber Number
2
Boiling Point (6) Boiling Point [°C]
Pressure (Boiling Point) [Torr]
References
110 - 120
0.1
Gill, Melvyn; Harte, Michael F.; Ten, Abilio; Australian Journal of Chemistry; vol. 53; nb. 4; (2000); p. 245 - 256, View in Reaxys
100
0.07
Coutts; Malicky; Canadian Journal of Chemistry; vol. 51; nb. 9; (1973); p. 1402 - 1409, View in Reaxys
84 - 93
0.05
Struck et al.; Tetrahedron Letters; (1967); p. 1589,1590, 1591, 1593, View in Reaxys
95
1.3
Patent; Merck Co.Inc.; FR1496706; (1962); Chem.Abstr.; vol. 69; nb. 36445n; (1968), View in Reaxys
95
0.3
Patent; Merck and Co.; BE614410; (1962); Chem.Abstr.; vol. 59; nb. 1753; (1963), View in Reaxys
150 - 153
6
Weiss; Nord; Archives of Biochemistry; vol. 22; (1949); p. 288,307, View in Reaxys
NMR Spectroscopy (6) 1 of 6
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- CDCl3 scopy) Frequency (NMR Spectroscopy) [MHz]
299.95
Gill, Melvyn; Harte, Michael F.; Ten, Abilio; Australian Journal of Chemistry; vol. 53; nb. 4; (2000); p. 245 - 256, View in Reaxys 2 of 6
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- CDCl3 scopy)
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
2017-11-08 09:24:40
Kurz, Michael E.; Baru, Vijayalakshmi; Nguyen, P-Nhi; Journal of Organic Chemistry; vol. 49; nb. 9; (1984); p. 1603 - 1607, View in Reaxys; Rosowsky, Andre; Mota, Clara E.; Wright, Joel E.; Freisheim, James H.; Heusner, James J.; et al.; Journal of Medicinal Chemistry; vol. 36; nb. 21; (1993); p. 3103 - 3112, View in Reaxys; Durandetti; Sibille; Nedelec; Perichon; Synthetic Communications; vol. 24; nb. 2; (1994); p. 145 - 151, View in Reaxys; Majetich, George; Liu, Shuang; Fang, Jing; Siesel, David; Zhang, Yong; Journal of Organic Chemistry; vol. 62; nb. 20; (1997); p. 6928 - 6951, View in Reaxys 3 of 6
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- CDCl3 scopy) Majetich, George; Liu, Shuang; Fang, Jing; Siesel, David; Zhang, Yong; Journal of Organic Chemistry; vol. 62; nb. 20; (1997); p. 6928 - 6951, View in Reaxys 4 of 6
Description (NMR Spec- Spin-spin coupling constants troscopy) Solvents (NMR Spectro- CDCl3 scopy) Comment (NMR Spectroscopy)
1H-1H
Majetich, George; Liu, Shuang; Fang, Jing; Siesel, David; Zhang, Yong; Journal of Organic Chemistry; vol. 62; nb. 20; (1997); p. 6928 - 6951, View in Reaxys 5 of 6
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- CCl4 scopy) Kumari, L. Krishna; Pardhasaradhi, M.; Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry; vol. 21; nb. 12; (1982); p. 1067 - 1070, View in Reaxys 6 of 6
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Coutts; Malicky; Canadian Journal of Chemistry; vol. 51; nb. 9; (1973); p. 1402 - 1409, View in Reaxys IR Spectroscopy (4) 1 of 4
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
neat (no solvent)
Comment (IR Spectroscopy)
1713 - 1046 cm**(-1)
Majetich, George; Liu, Shuang; Fang, Jing; Siesel, David; Zhang, Yong; Journal of Organic Chemistry; vol. 62; nb. 20; (1997); p. 6928 - 6951, View in Reaxys 2 of 4
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
neat (no solvent)
Comment (IR Spectroscopy)
3000 - 1470 cm**(-1)
Rosowsky, Andre; Mota, Clara E.; Wright, Joel E.; Freisheim, James H.; Heusner, James J.; et al.; Journal of Medicinal Chemistry; vol. 36; nb. 21; (1993); p. 3103 - 3112, View in Reaxys 3 of 4
Description (IR Spectroscopy)
Bands
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.
3/4
2017-11-08 09:24:40
Coutts; Malicky; Canadian Journal of Chemistry; vol. 51; nb. 9; (1973); p. 1402 - 1409, View in Reaxys 4 of 4
Description (IR Spectroscopy)
IR
Struck et al.; Tetrahedron Letters; (1967); p. 1589,1590, 1591, 1593, View in Reaxys Mass Spectrometry (1) Description (Mass References Spectrometry) spectrum; electron impact (EI)
Giles, Robin G. F.; Rickards, Rodney W.; Senanayake, Badra S.; Journal of the Chemical Society - Perkin Transactions 1; nb. 22; (1997); p. 3361 - 3370, View in Reaxys
UV/VIS Spectroscopy (1) 1 of 1
Description (UV/VIS Spectroscopy)
UV/VIS
Struck et al.; Tetrahedron Letters; (1967); p. 1589,1590, 1591, 1593, View in Reaxys
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.
4/4
2017-11-08 09:24:40