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Molecule
L-Histidine Hydrochloride (1:?)
CAS: 1007-42-7 · C6H10ClN3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1007-42-7
- Molecular Formula
- C6H10ClN3O2
- Molecular Mass
- 191.62 g/mol
Identifiers
CAS Registry Number
1007-42-7
SMILES
Cl.N[C@@H](Cc1cnc[nH]1)C(=O)O
InChI Key
QZNNVYOVQUKYSC-JEDNCBNOSA-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/t5-;/m0./s1
Names and Synonyms
- L-Histidine Hydrochloride (1:?) Synonym
- L-Histidine, hydrochloride (1:?) Synonym
- Histidine, hydrochloride, L- Synonym
- L-Histidine, hydrochloride Synonym
- L-Histidine hydrochloride (1:?) 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/t5-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QZNNVYOVQUKYSC-JEDNCBNOSA-N | CAS Common Chemistry |
| Name | L-Histidine hydrochloride (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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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.
