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Molecule
L-Histidine, Methyl Ester, Hydrochloride (1:2)
CAS: 7389-87-9 · C7H13Cl2N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7389-87-9
- Molecular Formula
- C7H13Cl2N3O2
- Molecular Mass
- 242.11 g/mol
Identifiers
CAS Registry Number
7389-87-9
SMILES
COC(=O)[C@@H](N)Cc1cnc[nH]1.Cl.Cl
InChI Key
DWAYENIPKPKKMV-ILKKLZGPSA-N
InChI
InChI=1S/C7H11N3O2.2ClH/c1-12-7(11)6(8)2-5-3-9-4-10-5;;/h3-4,6H,2,8H2,1H3,(H,9,10);2*1H/t6-;;/m0../s1
Names and Synonyms
- L-Histidine, Methyl Ester, Hydrochloride (1:2) Synonym
- L-Histidine, methyl ester, hydrochloride (1:2) Synonym
- Histidine, methyl ester, dihydrochloride, L- Synonym
- L-Histidine, methyl ester, dihydrochloride Synonym
- Histidine methyl ester dihydrochloride Synonym
- (S)-Histidine methyl ester dihydrochloride Synonym
- Methyl L-histidinate dihydrochloride Synonym
- NSC 522221 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.11 g/mol | CAS Common Chemistry |
| 242.10600000000005 g/mol | RDKit | |
| 242.106 g/mol | RDKit | |
| 242.1 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C(N)CC1=CN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11N3O2.2ClH/c1-12-7(11)6(8)2-5-3-9-4-10-5;;/h3-4,6H,2,8H2,1H3,(H,9,10);2*1H/t6-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DWAYENIPKPKKMV-ILKKLZGPSA-N | CAS Common Chemistry |
| Melting Point | 200-201 °C | CAS Common Chemistry |
| Name | L-Histidine, methyl ester, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.0 Ų | RDKit |
| 76.71 Ų | chempirical lib | |
| LogP | 0.29609999999999986 | RDKit |
| 0.2961 | RDKit | |
| Molar Refractivity | 56.77910000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 241.038482016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 242.11 g/mol. Edit any field — others recompute live.
