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Molecule
Histidine, Hydrochloride (1:1)
CAS: 6459-59-2 · C6H10ClN3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6459-59-2
- Molecular Formula
- C6H10ClN3O2
- Molecular Mass
- 191.62 g/mol
Identifiers
CAS Registry Number
6459-59-2
SMILES
Cl.NC(Cc1cnc[nH]1)C(=O)O
InChI Key
QZNNVYOVQUKYSC-UHFFFAOYSA-N
InChI
InChI=1S/C6H9N3O2.ClH/c7-5(6(10)11)1-4-2-8-3-9-4;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H
Names and Synonyms
- Histidine, Hydrochloride (1:1) Synonym
- Histidine, hydrochloride (1:1) Synonym
- Histidine, monohydrochloride, DL- Synonym
- DL-Histidine, monohydrochloride Synonym
- Histidine, monohydrochloride Synonym
- DL-Histidine hydrochloride Synonym
- NSC 206275 Synonym
- 2-Amino-3-(1H-imidazol-5-yl)propanoic acid hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.62 g/mol | CAS Common Chemistry |
| 191.61800000000002 g/mol | RDKit | |
| 191.618 g/mol | RDKit | |
| 191.615 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C(N)CC1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N3O2.ClH/c7-5(6(10)11)1-4-2-8-3-9-4;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H | CAS Common Chemistry |
| InChI Key | InChIKey=QZNNVYOVQUKYSC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Histidine, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | -0.2141 | RDKit |
| Molar Refractivity | 45.15090000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 191.04615424 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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 = 191.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10ClN3O2.
