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Molecule
Dl-Histidine
CAS: 4998-57-6 · C6H9N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4998-57-6
- Molecular Formula
- C6H9N3O2
- Molecular Mass
- 155.16 g/mol
Identifiers
CAS Registry Number
4998-57-6
SMILES
NC(Cc1cnc[nH]1)C(=O)O
InChI Key
HNDVDQJCIGZPNO-UHFFFAOYSA-N
InChI
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)
Names and Synonyms
- Dl-Histidine Common Name
- Histidine Synonym
- Histidine, DL- Synonym
- DL-Histidine Synonym
- (±)-Histidine Synonym
- 1H-Imidazole-4-alanine Synonym
- 2-Amino-3-(1H-imidazol-5-yl)propanoic acid Synonym
- 2-Amino-3-(5-imidazolyl)propanoic acid Synonym
- 2-Amino-3-(1H-imidazol-4-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.16 g/mol | CAS Common Chemistry |
| 155.15699999999998 g/mol | RDKit | |
| 155.157 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=HNDVDQJCIGZPNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 828 °C | CAS Common Chemistry |
| Name | DL-Histidine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.0 Ų | RDKit |
| 87.71 Ų | chempirical lib | |
| LogP | -0.6359000000000001 | RDKit |
| -0.6359 | RDKit | |
| Molar Refractivity | 37.9029 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 155.069476528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 155.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9N3O2.
