Isoquinoline-1-carboxylic acid(486-73-7) IR1
Product NameIsoquinoline-1-carboxylic acid
CAS486-73-7
Molecular FormulaC10H7NO2
Molecular Weight173.17
InChIInChI=1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13)
InChIKey XAAKCCMYRKZRAK-UHFFFAOYSA-N
SmilesC1(C(O)=O)C2=C(C=CC=C2)C=CN=1
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MassMS-IW-0696 1-isoquinolinecarboxylic acid C10H7NO2 (Mass of molecular ion: 173)
Source Temperature: 170 °C Sample Temperature: 130 °C Direct, 75 eV
18.0 3.8 28.0 1.2 39.0 1.8 44.0 6.4 50.0 5.9 51.0 11.2 52.0 2.1 58.5 2.6 62.0 1.7 63.0 3.1 64.0 5.0 64.5 2.9 74.0 4.3 75.0 11.1 76.0 8.1 77.0 8.8 78.0 2.9 89.0 1.8 99.0 1.3 100.0 2.7 101.0 19.3 102.0 26.4 103.0 6.9 127.0 3.8 128.0 30.0 129.0 100.0 130.0 10.3 173.0 49.3 174.0 7.4
in DMSO-d6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C10 H7 N O2 0.036 g : 0.5 ml DMSO-d6 1-isoquinolinecarboxylic acid 
Assign. Shift(ppm)
A 13. B 8.640 C 8.627 D 8.117 E 8.093 F *1 7.888 G *1 7.819
Hz ppm Int.3458.50 8.654 398 3457.52 8.652 400 3451.17 8.636 1000 3450.20 8.634 536 3449.22 8.631 488 3445.80 8.623 935 3440.43 8.609 39 3248.78 8.130 386 3240.48 8.109 496 3237.55 8.101 585 3236.82 8.100 575 3231.69 8.087 533 3161.62 7.911 227 3160.40 7.908 246 3154.54 7.894 376 3153.32 7.891 477 3152.10 7.888 246 3146.48 7.874 338 3145.26 7.871 308 3132.57 7.839 319 3131.10 7.835 326 3128.42 7.828 43 3125.73 7.822 236 3124.02 7.817 434 3122.80 7.814 325 3117.19 7.800 213 3115.72 7.797 197
in DMSO-d6
KBr disc
nujol mull
