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Molecule
L-Histidinol Dihydrochloride
CAS: 1596-64-1 · C6H13Cl2N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1596-64-1
- Molecular Formula
- C6H13Cl2N3O
- Molecular Mass
- 214.10 g/mol
Identifiers
CAS Registry Number
1596-64-1
SMILES
Cl.Cl.N[C@H](CO)Cc1cnc[nH]1
InChI Key
FRCAFNBBXRWXQA-XRIGFGBMSA-N
InChI
InChI=1S/C6H11N3O.2ClH/c7-5(3-10)1-6-2-8-4-9-6;;/h2,4-5,10H,1,3,7H2,(H,8,9);2*1H/t5-;;/m0../s1
Names and Synonyms
- L-Histidinol Dihydrochloride Synonym
- 1H-Imidazole-5-propanol, β-amino-, hydrochloride (1:2), (βS)- Synonym
- Imidazole-4-propanol, β-amino-, dihydrochloride, L- Synonym
- 1H-Imidazole-4-propanol, β-amino-, dihydrochloride, (S)- Synonym
- 1H-Imidazole-4-propanol, β-amino-, dihydrochloride, (βS)- Synonym
- L-Histidinol dihydrochloride Synonym
- L-(-)-Histidinoldihydrochloride Synonym
- (S)-Histidinol dihydrochloride Synonym
- (S)-2-Amino-3-(1H-imidazol-4-yl)propan-1-ol dihydrochloride Synonym
- (2S)-2-Amino-3-(1H-imidazol-4-yl)propan-1-ol dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.10 g/mol | CAS Common Chemistry |
| 214.09600000000003 g/mol | RDKit | |
| 214.096 g/mol | RDKit | |
| 214.09 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OCC(N)CC1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H11N3O.2ClH/c7-5(3-10)1-6-2-8-4-9-6;;/h2,4-5,10H,1,3,7H2,(H,8,9);2*1H/t5-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FRCAFNBBXRWXQA-XRIGFGBMSA-N | CAS Common Chemistry |
| Melting Point | 193-195 °C | CAS Common Chemistry |
| Name | L-Histidinol dihydrochloride | 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 | 74.93 Ų | RDKit |
| 70.64 Ų | chempirical lib | |
| LogP | 0.11539999999999978 | RDKit |
| 0.1154 | RDKit | |
| Molar Refractivity | 51.848900000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 213.043567396 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 |
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200 ppm
180
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20
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 = 214.10 g/mol. Edit any field — others recompute live.
