Flavoxate hydrochloride(3717-88-2) IR1
Product NameFlavoxate hydrochloride
CAS3717-88-2
Molecular FormulaC24H26ClNO4
Molecular Weight427.92
InChIInChI=1S/C24H25NO4.ClH/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25;/h2,4-5,8-12H,3,6-7,13-16H2,1H3;1H
InChIKey XOEVKNFZUQEERE-UHFFFAOYSA-N
SmilesC12OC(=C(C)C(=O)C=1C=CC=C2C(=O)OCCN1CCCCC1)C1C=CC=CC=1.Cl
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MassMS-IW-3766 flavoxate hydrochloride C24H25NO4 HCl (Mass of molecular ion: 391)
Source Temperature: 170 °C Sample Temperature: 150 °C Direct, 75 eV
36.0 3.5 38.0 1.2 41.0 2.9 42.0 2.8 44.0 2.0 55.0 4.2 56.0 1.2 63.0 1.3 69.0 1.9 70.0 1.3 77.0 1.0 91.0 1.6 96.0 5.1 98.0 100.0 99.0 7.3 109.0 1.1 110.0 1.6 111.0 21.0 112.0 2.1 115.0 3.4 119.0 2.1 147.0 7.0 234.0 1.5 235.0 9.6 236.0 4.4 263.0 1.7 279.0 3.9 280.0 1.7
400 MHz in CDCl3
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1H NMR 399.65 MHz C24 H25 N O4 saturated in CDCl3 flavoxate hydrochloride 
Assign. Shift(ppm)
A 12.56 B 8.507 C 8.345 D 7.770 E 7.63 F 7.59 G 7.489 J 4.957 K 3.481 L 3.304 M 2.417 N 2.221 P 2.16 Q 1.806 R 1.688 S 1.214 ASSIGNED BY H-H AND C-H COSY.
Hz ppm Int.3404.88 8.520 104 3403.05 8.516 117 3397.01 8.500 120 3395.17 8.496 121 3339.86 8.357 114 3338.03 8.353 117 3332.35 8.339 130 3330.52 8.334 118 3111.27 7.785 108 3109.43 7.781 125 3107.42 7.776 42 3104.67 7.769 69 3103.57 7.766 95 3102.84 7.764 163 3101.56 7.761 152 3059.61 7.656 44 3057.23 7.650 52 3051.55 7.636 110 3050.82 7.634 165 3049.36 7.631 64 3048.26 7.628 44 3045.14 7.620 65 3043.49 7.616 144 3042.95 7.615 152 3041.11 7.610 133 3039.46 7.606 66 3037.27 7.600 32 3034.70 7.594 56 3033.97 7.592 54 3000.82 7.509 110 2993.12 7.490 161 2985.43 7.471 109 1986.07 4.970 84 1982.78 4.962 70 1981.13 4.958 91 1979.48 4.954 70 1976.18 4.945 88 1397.56 3.497 42 1385.84 3.468 45 1322.46 3.310 62 1321.18 3.306 61 1320.26 3.304 61 1319.90 3.303 61 1319.35 3.302 61 1317.88 3.298 62 972.06 2.433 31 971.70 2.432 31 971.33 2.431 31 970.97 2.430 31 970.60 2.429 31 970.23 2.428 30 962.17 2.408 32 961.07 2.405 33 960.71 2.404 33 887.81 2.222 1000 868.76 2.174 31 868.39 2.173 31 867.48 2.171 30 854.47 2.139 32 680.83 1.704 42 666.73 1.669 35 666.36 1.668 36
in CDCl3
KBr disc
nujol mull
