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Molecule
3-Methylhistidine
CAS: 368-16-1 · C7H11N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 368-16-1
- Molecular Formula
- C7H11N3O2
- Molecular Mass
- 169.18 g/mol
Identifiers
CAS Registry Number
368-16-1
SMILES
Cn1cncc1C[C@H](N)C(=O)O
InChI Key
JDHILDINMRGULE-LURJTMIESA-N
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
Names and Synonyms
- 3-Methylhistidine Systematic Name
- L-Histidine, 3-methyl- Synonym
- Histidine, 3-methyl-, L- Synonym
- 3-Methyl-L-histidine Synonym
- 3-Methylhistidine Synonym
- 3-N-Methyl-L-histidine Synonym
- N3-Methyl-L-histidine Synonym
- π-Methyl-L-histidine Synonym
- (2S)-2-Amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.18 g/mol | CAS Common Chemistry |
| 169.184 g/mol | RDKit | |
| 170.192 g/mol | chempirical lib | |
| 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 |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.14 Ų | RDKit |
| 87.68 Ų | chempirical lib | |
| LogP | -0.6254999999999993 | RDKit |
| -0.6255 | RDKit | |
| Molar Refractivity | 42.5232 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 169.085126592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 169.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H11N3O2.
