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Dl-Histidine
CAS: 4998-57-6 | C6H9N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4998-57-6
Molecular Formula:
C6H9N3O2
Molecular Mass:
155.16 g/mol
Names and Synonyms:
Dl-Histidine
Histidine
Histidine, DL-
DL-Histidine
(±)-Histidine
1H-Imidazole-4-alanine
2-Amino-3-(1H-imidazol-5-yl)propanoic acid
2-Amino-3-(5-imidazolyl)propanoic acid
2-Amino-3-(1H-imidazol-4-yl)propanoic acid
Identifiers:
SMILES:
NC(Cc1cnc[nH]1)C(=O)O
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)
Key Properties
Melting Point
828 °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 | 155.16 g/mol | CAS Common Chemistry |
| 155.15699999999998 g/mol | RDKit | |
| 155.069476528 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 |
| LogP | -0.6359000000000001 | RDKit |
| Molar Refractivity | 37.9029 | RDKit |
