Query Query
Results
Date
2 substances in Reaxys
2017-11-15 01h:35m:55s (EST)
O
1. Query
Br O O
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Reaxys ID 5533993 View in Reaxys
O
1/2 CAS Registry Number: 105591-45-5 Chemical Name: 1-(2'-Bromopropyl)-2-methoxy-4,5-methylenedioxybenzene Linear Structure Formula: C11H13BrO3 Molecular Formula: C11H13BrO3 Molecular Weight: 273.126 Type of Substance: heterocyclic InChI Key: ZQANTOCVVOQPTF-UHFFFAOYSA-N Note:
O O
Br
Substance Label (1) Label References 20
Devakumar, C.; Mukerjee, S. K.; Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry; vol. 25; (1986); p. 368 - 372, View in Reaxys
Druglikeness (1) 1 of 1
LogP
2.882
H Bond Donors
0
H Bond Acceptors
0
Rotatable Bonds
3
TPSA
27.69
Lipinski Number
4
Veber Number
2
NMR Spectroscopy (2) 1 of 2
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- CCl4 scopy) Devakumar, C.; Mukerjee, S. K.; Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry; vol. 25; (1986); p. 368 - 372, View in Reaxys 2 of 2
Description (NMR Spec- Spin-spin coupling constants troscopy) Solvents (NMR Spectro- CCl4 scopy) Comment (NMR Spectroscopy)
1H-1H
Devakumar, C.; Mukerjee, S. K.; Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry; vol. 25; (1986); p. 368 - 372, View in Reaxys
Reaxys ID 6805654 View in Reaxys
Br
2/2 CAS Registry Number: 157426-98-7 Chemical Name: 2-bromo-1-(3-methoxy-4,5-methylenedioxyphenyl)propane Linear Structure Formula: C11H13BrO3 Molecular Formula: C11H13BrO3 Molecular Weight: 273.126 Type of Substance: heterocyclic InChI Key: KTIRBVQBSQHJBY-UHFFFAOYSA-N Note:
O O O
Substance Label (1) Label References
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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4d
Takeya; Ohguchi; Ara; Tobinaga; Chemical and Pharmaceutical Bulletin; vol. 42; nb. 3; (1994); p. 430 437, View in Reaxys
Druglikeness (1) 1 of 1
LogP
2.882
H Bond Donors
0
H Bond Acceptors
0
Rotatable Bonds
3
TPSA
27.69
Lipinski Number
4
Veber Number
2
Melting Point (1) 1 of 1
Melting Point [°C]
49.5 - 50
Takeya; Ohguchi; Ara; Tobinaga; Chemical and Pharmaceutical Bulletin; vol. 42; nb. 3; (1994); p. 430 - 437, View in Reaxys NMR Spectroscopy (2) 1 of 2
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- CDCl3 scopy) Takeya; Ohguchi; Ara; Tobinaga; Chemical and Pharmaceutical Bulletin; vol. 42; nb. 3; (1994); p. 430 - 437, View in Reaxys 2 of 2
Description (NMR Spec- Spin-spin coupling constants troscopy) Solvents (NMR Spectro- CDCl3 scopy) Comment (NMR Spectroscopy)
1H-1H
Takeya; Ohguchi; Ara; Tobinaga; Chemical and Pharmaceutical Bulletin; vol. 42; nb. 3; (1994); p. 430 - 437, View in Reaxys IR Spectroscopy (1) 1 of 1
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
KBr
Comment (IR Spectroscopy)
1632 cm**(-1)
Takeya; Ohguchi; Ara; Tobinaga; Chemical and Pharmaceutical Bulletin; vol. 42; nb. 3; (1994); p. 430 - 437, 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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