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Molecule
L-Histidine Hydrochloride Monohydrate
CAS: 5934-29-2 · C6H12ClN3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5934-29-2
- Molecular Formula
- C6H12ClN3O3
- Molecular Mass
- 209.63 g/mol
Identifiers
CAS Registry Number
5934-29-2
SMILES
Cl.N[C@@H](Cc1cnc[nH]1)C(=O)O.O
InChI Key
CMXXUDSWGMGYLZ-XRIGFGBMSA-N
InChI
InChI=1S/C6H9N3O2.ClH.H2O/c7-5(6(10)11)1-4-2-8-3-9-4;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H;1H2/t5-;;/m0../s1
Names and Synonyms
- L-Histidine Hydrochloride Monohydrate Synonym
- L-Histidine, hydrochloride, hydrate (1:1:1) Synonym
- Histidine, monohydrochloride, monohydrate, L- Synonym
- L-Histidine, monohydrochloride, monohydrate Synonym
- L-Histidine hydrochloride monohydrate Synonym
- L-Histidine monohydrate monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.63 g/mol | CAS Common Chemistry |
| 209.633 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C(N)CC1=CN=CN1.O | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N3O2.ClH.H2O/c7-5(6(10)11)1-4-2-8-3-9-4;;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);1H;1H2/t5-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CMXXUDSWGMGYLZ-XRIGFGBMSA-N | CAS Common Chemistry |
| Melting Point | 251-252 °C (decomp) @ Solvent: Hydrochloric acid, 0.2N | CAS Common Chemistry |
| Name | L-Histidine hydrochloride monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 123.5 Ų | RDKit |
| LogP | -1.0388 | RDKit |
| Molar Refractivity | 48.76470000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 209.056718924 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 209.63 g/mol. Edit any field — others recompute live.
