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1 substances in Reaxys
2017-10-15 00h:27m:11s (EST)
O
1. Query
O
Search as: As drawn, No salts, No mixtures, No isotopes, No charges, No radicals
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Reaxys ID 1952650 View in Reaxys
1/1 CAS Registry Number: 38998-05-9 Chemical Name: 4,7-dimethoxyindane; 4,7-Dimethoxy-indan; 4,7-dimethoxy indane Linear Structure Formula: C11H14O2 Molecular Formula: C11H14O2 Molecular Weight: 178.231 Type of Substance: isocyclic InChI Key: LLEXQSUNVYKGSH-UHFFFAOYSA-N Note:
O
O
Substance Label (1) Label References 4a
Mejlsoe, Soren L.; Christensen, Jorn B.; Journal of Heterocyclic Chemistry; vol. 51; nb. 4; (2014); p. 1051 1057, View in Reaxys
Druglikeness (1) 1 of 1
LogP
2.323
H Bond Donors
0
H Bond Acceptors
0
Rotatable Bonds
2
TPSA
18.46
Lipinski Number
4
Veber Number
2
Melting Point (5) 1 of 5
Melting Point [°C]
78 - 80
Mejlsoe, Soren L.; Christensen, Jorn B.; Journal of Heterocyclic Chemistry; vol. 51; nb. 4; (2014); p. 1051 - 1057, View in Reaxys 2 of 5
Melting Point [°C]
65 - 66
Solvent (Melting Point)
diethyl ether
Panetta, Charles A.; Sha, Dezhi; Torres, Epifanio; He, Zhuoli; Hussey; Fang, Zheng; Heimer, Norman E.; Synthesis; nb. 9; (1997); p. 1085 - 1090, View in Reaxys 3 of 5
Melting Point [°C]
85 - 86
Solvent (Melting Point)
aq. ethanol
Dallacker,F.; Van Werst,J.; Chemische Berichte; vol. 105; (1972); p. 2565 - 2574, View in Reaxys 4 of 5
Melting Point [°C]
85
Karrer; Kugler; Helvetica Chimica Acta; vol. 28; (1945); p. 436, View in Reaxys 5 of 5
Melting Point [°C]
85 - 85.5
Solvent (Melting Point)
aq. ethanol
Arnold; Zaugg; Journal of the American Chemical Society; vol. 63; (1941); p. 1317,1318, View in Reaxys Crystal Property Description (2) Colour & Other References Properties white
Mejlsoe, Soren L.; Christensen, Jorn B.; Journal of Heterocyclic Chemistry; vol. 51; nb. 4; (2014); p. 1051 1057, View in Reaxys
Nadeln
Arnold; Zaugg; Journal of the American Chemical Society; vol. 63; (1941); p. 1317,1318, View in Reaxys
NMR Spectroscopy (5) 1 of 5
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy)
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Frequency (NMR Spectroscopy) [MHz]
300
Mejlsoe, Soren L.; Christensen, Jorn B.; Journal of Heterocyclic Chemistry; vol. 51; nb. 4; (2014); p. 1051 - 1057, View in Reaxys 2 of 5
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
13C
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
75
Mejlsoe, Soren L.; Christensen, Jorn B.; Journal of Heterocyclic Chemistry; vol. 51; nb. 4; (2014); p. 1051 - 1057, View in Reaxys 3 of 5
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
400
Original Text (NMR Spectroscopy)
1H-NMR
m)
Location
Page/Page column 13
Comment (NMR Spectroscopy)
Signals given
Signals [ppm]
6.67; 3.7; 2.74 - 2.78; 1.95 - 2.02
Kind of signal
2H, s; 6H, s; 4H, m; 2H, m
(400 MHz, CDCl3): δ 6.67 (2H, s), 3.70 (6H, s), 2.74-2.78 (4H, m), 1.95-2.02 (2H,
Patent; TORRENT PHARMACEUTICALS LTD.; US2010/168110; (2010); (A1) English, View in Reaxys 4 of 5
Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- chloroform-d1 scopy) Frequency (NMR Spectroscopy) [MHz]
400
Original Text (NMR Spectroscopy)
1H-NMR
Comment (NMR Spectroscopy)
Signals given
(400 MHz, CDCI3):δ 6.67(2H1 s),3.70(6H,s),2.74-2.78(4H,m),1.95- 2.02(2H, m)
Patent; TORRENT PHARMACEUTICALS LTD.; WO2008/149379; (2008); (A2) English, View in Reaxys 5 of 5
Description (NMR Spec- Chemical shifts troscopy) Nucleus (NMR Spectroscopy)
1H
Solvents (NMR Spectro- CDCl3 scopy) Panetta, Charles A.; Sha, Dezhi; Torres, Epifanio; He, Zhuoli; Hussey; Fang, Zheng; Heimer, Norman E.; Synthesis; nb. 9; (1997); p. 1085 - 1090, View in Reaxys IR Spectroscopy (1) 1 of 1
Description (IR Spectroscopy)
Bands
Solvent (IR Spectroscopy)
KBr
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Comment (IR Spectroscopy)
3030 - 709 cm**(-1)
Panetta, Charles A.; Sha, Dezhi; Torres, Epifanio; He, Zhuoli; Hussey; Fang, Zheng; Heimer, Norman E.; Synthesis; nb. 9; (1997); p. 1085 - 1090, View in Reaxys Mass Spectrometry (1) Description (Mass References Spectrometry) spectrum
Mejlsoe, Soren L.; Christensen, Jorn B.; Journal of Heterocyclic Chemistry; vol. 51; nb. 4; (2014); p. 1051 1057, View in Reaxys
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