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Date
1 substances in Reaxys
2017-10-03 18h:21m:58s (EST)
O
1. Query
O
Cl
Search as: As drawn
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Reaxys ID 2440340 View in Reaxys
1/1 CAS Registry Number: 27682-64-0 Chemical Name: 5-chloro-2-ethoxy-benzaldehyde; 5-chloro-2ethoxybenzaldehyde Linear Structure Formula: C9H9ClO2 Molecular Formula: C9H9ClO2 Molecular Weight: 184.622 Type of Substance: isocyclic InChI Key: JVUJRLHWDLJULI-UHFFFAOYSA-N Note:
O O
Cl
Substance Label (3) Label References 7c
Kralj, Ana; Nguyen, Mai-Thao; Tschammer, Nuska; Ocampo, Nicolette; Gesiotto, Quinto; Heinrich, Markus R.; Phanstiel, Otto; Journal of Medicinal Chemistry; vol. 56; nb. 12; (2013); p. 5019 - 5032, View in Reaxys; Cole, Amy L.; Hossain, Sandra; Cole, Alex M.; Phanstiel, Otto; Bioorganic and Medicinal Chemistry; vol. 24; nb. 12; (2016); p. 2768 - 2776, View in Reaxys
3, A=2-OEt-5-ClPh
Tanaka, Taisaku; Muto, Tsuyoshi; Maruoka, Hiroshi; Imajo, Seiichi; Fukami, Harukazu; Tomimori, Yoshiaki; Fukuda, Yoshiaki; Nakatsuka, Takashi; Bioorganic and Medicinal Chemistry Letters; vol. 17; nb. 12; (2007); p. 3431 - 3434, View in Reaxys
48
Schnur; Morville; Journal of Medicinal Chemistry; vol. 29; nb. 5; (1986); p. 770 - 778, View in Reaxys
Druglikeness (1) 1 of 1
LogP
2.678
H Bond Donors
0
H Bond Acceptors
1
Rotatable Bonds
3
TPSA
26.3
Lipinski Number
4
Veber Number
2
Melting Point (2) 1 of 2
Melting Point [°C]
52 - 54
Kralj, Ana; Nguyen, Mai-Thao; Tschammer, Nuska; Ocampo, Nicolette; Gesiotto, Quinto; Heinrich, Markus R.; Phanstiel, Otto; Journal of Medicinal Chemistry; vol. 56; nb. 12; (2013); p. 5019 - 5032, View in Reaxys 2 of 2
Melting Point [°C]
66 - 67
Iradjan; Arojan; Armyanskii Khimicheskii Zhurnal; vol. 23; (1970); p. 274,275, 278, View in Reaxys Boiling Point (1) Boiling Point [°C] 133 - 135
Pressure (Boiling Point) [Torr]
References
1
Iradjan; Arojan; Armyanskii Khimicheskii Zhurnal; vol. 23; (1970); p. 274,275, 278, View in Reaxys
Chromatographic Data (1) Chromatographic References data TLC (Thin layer chromatography)
Kralj, Ana; Nguyen, Mai-Thao; Tschammer, Nuska; Ocampo, Nicolette; Gesiotto, Quinto; Heinrich, Markus R.; Phanstiel, Otto; Journal of Medicinal Chemistry; vol. 56; nb. 12; (2013); p. 5019 - 5032, View in Reaxys
Crystal Property Description (1) Colour & Other References Properties yellow
Kralj, Ana; Nguyen, Mai-Thao; Tschammer, Nuska; Ocampo, Nicolette; Gesiotto, Quinto; Heinrich, Markus R.; Phanstiel, Otto; Journal of Medicinal Chemistry; vol. 56; nb. 12; (2013); p. 5019 - 5032, View in Reaxys
NMR Spectroscopy (2) 1 of 2
Description (NMR Spec- Chemical shifts; Spectrum troscopy)
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Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
400
Location
supporting information
Kralj, Ana; Nguyen, Mai-Thao; Tschammer, Nuska; Ocampo, Nicolette; Gesiotto, Quinto; Heinrich, Markus R.; Phanstiel, Otto; Journal of Medicinal Chemistry; vol. 56; nb. 12; (2013); p. 5019 - 5032, View in Reaxys 2 of 2
Description (NMR Spec- Chemical shifts; Spectrum troscopy) Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
125
Location
supporting information
Kralj, Ana; Nguyen, Mai-Thao; Tschammer, Nuska; Ocampo, Nicolette; Gesiotto, Quinto; Heinrich, Markus R.; Phanstiel, Otto; Journal of Medicinal Chemistry; vol. 56; nb. 12; (2013); p. 5019 - 5032, 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.
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