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1-Methyl-L-Histidine
CAS: 332-80-9 | C7H11N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
332-80-9
Molecular Formula:
C7H11N3O2
Molecular Mass:
169.18 g/mol
Names and Synonyms:
1-Methyl-L-Histidine
L-Histidine, 1-methyl-
Histidine, 1-methyl-, L-
1-Methyl-L-histidine
1-Methylhistidine
1-N-Methyl-L-histidine
N1-Methyl-L-histidine
NSC 524367
(S)-2-Amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid
τ-Methylhistidine
π-N-Methyl-L-histidine
(2S)-2-Amino-3-(1-methyl-1H-imidazol-4-yl)propanoic acid
Identifiers:
SMILES:
Cn1cnc(C[C@H](N)C(=O)O)c1
InChI:
InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
Key Properties
Melting Point
269-270 °C
CAS Common Chemistry
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 | |
| Canonical SMILES | O=C(O)C(N)CC=1N=CN(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BRMWTNUJHUMWMS-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 269-270 °C | CAS Common Chemistry |
| Name | 1-Methyl-L-histidine | 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 | -0.6255000000000002 | RDKit |
| Molar Refractivity | 42.5232 | RDKit |
