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3-Methylhistidine
CAS: 368-16-1 | C7H11N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
368-16-1
Molecular Formula:
C7H11N3O2
Molecular Mass:
169.18 g/mol
Names and Synonyms:
3-Methylhistidine
L-Histidine, 3-methyl-
Histidine, 3-methyl-, L-
3-Methyl-L-histidine
3-Methylhistidine
3-N-Methyl-L-histidine
N3-Methyl-L-histidine
π-Methyl-L-histidine
(2S)-2-Amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid
Identifiers:
SMILES:
Cn1cncc1C[C@H](N)C(=O)O
InChI:
InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.18 g/mol | CAS Common Chemistry |
| 169.184 g/mol | RDKit | |
| 169.085126592 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Methylhistidine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CC1=CN=CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JDHILDINMRGULE-LURJTMIESA-N | CAS Common Chemistry |
| Name | 3-Methyl-L-histidine | CAS Common Chemistry |
| 3-Methylhistidine | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.14 Ų | RDKit |
| LogP | -0.6254999999999993 | RDKit |
| Molar Refractivity | 42.5232 | RDKit |
