(2S)-4-(1,3-Dioxoisoindolin-2-yl)-2-hydroxybutanoic acid(48172-10-7) IR1

Product Name(2S)-4-(1,3-Dioxoisoindolin-2-yl)-2-hydroxybutanoic acid

CAS 48172-10-7

Molecular FormulaC12H11NO5

Molecular Weight249.22

InChIInChI=1/C12H11NO5/c14-9(12(17)18)5-6-13-10(15)7-3-1-2-4-8(7)11(13)16/h1-4,9,14H,5-6H2,(H,17,18)/t9-/s3

InChIKey YWDXODQRCDEZLN-DJEYLCQNNA-N

SmilesC12C=CC=CC=1C(N(CC[C@H](O)C(=O)O)C2=O)=O |&1:10,r|

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Mass

MS-KW-0181          
(S)-2-hydroxy-4-phthalimidobutyric acid
C12H11NO5           (Mass of molecular ion:    249)

   Source Temperature: 190 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      17.0       1.5
      18.0       7.4
      26.0       1.6
      27.0       4.7
      28.0      11.3
      29.0       3.4
      38.0       1.3
      39.0       1.3
      42.0       1.0
      43.0       1.0
      44.0       3.4
      45.0       1.0
      50.0       8.8
      51.0       4.3
      52.0       2.1
      55.0       3.4
      56.0       4.1
      57.0       1.7
      66.0       2.1
      74.0       3.1
      75.0       5.2
      76.0      22.4
      77.0      14.9
      78.0       1.7
     102.0       6.2
     103.0       6.6
     104.0      18.5
     105.0      10.0
     106.0       1.1
     117.0       1.4
     129.0       1.3
     130.0      20.2
     131.0       2.2
     132.0       3.4
     133.0       7.8
     146.0       1.1
     147.0      17.1
     148.0      16.7
     149.0       2.7
     160.0     100.0
     161.0      17.9
     162.0       1.8
     169.0       1.1
     174.0      79.6
     175.0      21.3
     176.0       2.3
     185.0       2.3
     186.0       2.3
     187.0       1.2
     203.0       3.7
     204.0      15.3
     205.0       3.0
     213.0       1.2
     249.0       1.1

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₂ H₁₁ N O₅	0.038 g : 0.5 ml DMSO-d₆
(S)-2-hydroxy-4-phthalimidobutyric acid

    Assign.     Shift(ppm)

      A            12.6
      B             7.86
      C             5.36
      D             4.047
      E             3.716
      F     *1      2.043
      G     *1      1.858

     Hz     ppm     Int.

   5021.69  12.566     31
   3150.28   7.883    297
   3147.53   7.876    230
   3146.25   7.873    332
   3145.70   7.872    308
   3143.87   7.867    498
   3141.49   7.861   1000
   3140.39   7.858    555
   3138.01   7.852    541
   3137.09   7.850    929
   3134.71   7.844    360
   3132.70   7.839    272
   3132.15   7.838    283
   3130.68   7.834    186
   3128.12   7.828    267
   2145.06   5.368     32
   1623.59   4.063    141
   1619.74   4.053    159
   1615.35   4.042    167
   1611.50   4.033    141
   1492.62   3.735    264
   1485.48   3.717    508
   1477.79   3.698    279
    825.35   2.066     82
    821.50   2.056     93
    819.49   2.051     75
    818.02   2.047     62
    815.46   2.041     70
    813.99   2.037     72
    811.61   2.031    101
    807.76   2.022     91
    804.47   2.013     52
    751.17   1.880     95
    750.07   1.877     98
    743.11   1.860    124
    737.25   1.845     95
    729.00   1.825     86

in DMSO-d6