Methyl L-histidinate dihydrochloride(7389-87-9) IR1

Product NameMethyl L-histidinate dihydrochloride

CAS 7389-87-9

Molecular FormulaC7H13Cl2N3O2

Molecular Weight242.1

InChIInChI=1/C7H11N3O2.2ClH/c1-12-7(11)6(8)2-5-3-9-4-10-5;;/h3-4,6H,2,8H2,1H3,(H,9,10);2*1H/t6-;;/s3

InChIKey DWAYENIPKPKKMV-VNWIKVLKNA-N

SmilesC1(N=CNC=1)C[C@H](N)C(=O)OC.Cl.Cl |&1:6,r|

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Mass

MS-NW-6902          
L-histidine methyl ester dihydrochloride
C7H11N3O2 2HCl      (Mass of molecular ion:    169)

   Source Temperature: 220 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      15.0       2.8
      18.0       2.5
      27.0       1.4
      28.0      12.5
      29.0       1.9
      30.0       1.4
      33.0       5.4
      35.0       4.3
      36.0      28.2
      37.0       1.4
      38.0       9.6
      39.0       1.5
      40.0       1.6
      41.0       1.8
      42.0       2.6
      43.0       1.2
      52.0       1.5
      54.0       7.6
      55.0       5.8
      56.0       4.0
      66.0       1.0
      69.0       1.1
      74.0       1.1
      81.0      26.0
      82.0     100.0
      83.0      12.1
      88.0       7.2
      93.0       3.5
     109.0       2.9
     110.0      26.6
     111.0       2.1
     169.0       3.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₁₁ N₃ O₂	0.042 g : 0.5 ml DMSO-d₆
L-histidine methyl ester dihydrochloride

    Assign.     Shift(ppm)

      A             9.149
      B             7.570
      C             4.508
      D             3.737
      E             3.362

     Hz     ppm     Int.

   3657.07   9.151    264
   3655.85   9.148    269
   3025.97   7.572    199
   3025.05   7.570    204
   1808.93   4.527     53
   1801.76   4.509    127
   1794.74   4.491     59
   1493.53   3.738   1000
   1347.35   3.372    167
   1340.33   3.354    166

in DMSO-d6