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Molecule
D-Tyrosine, Methyl Ester, Hydrochloride
CAS: 3728-20-9 · C10H14ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3728-20-9
- Molecular Formula
- C10H14ClNO3
- Molecular Mass
- 231.68 g/mol
Identifiers
CAS Registry Number
3728-20-9
SMILES
COC(=O)[C@H](N)Cc1ccc(O)cc1.Cl
InChI Key
VXYFARNRGZWHTJ-SBSPUUFOSA-N
InChI
InChI=1S/C10H13NO3.ClH/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7;/h2-5,9,12H,6,11H2,1H3;1H/t9-;/m1./s1
Names and Synonyms
- D-Tyrosine, Methyl Ester, Hydrochloride Systematic Name
- D-Tyrosine, methyl ester, hydrochloride (1:1) Synonym
- Tyrosine, methyl ester, hydrochloride, D- Synonym
- D-Tyrosine, methyl ester, hydrochloride Synonym
- Methyl D-tyrosinate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.68 g/mol | CAS Common Chemistry |
| 231.67900000000003 g/mol | RDKit | |
| 231.679 g/mol | RDKit | |
| 231.676 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C(N)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO3.ClH/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7;/h2-5,9,12H,6,11H2,1H3;1H/t9-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VXYFARNRGZWHTJ-SBSPUUFOSA-N | CAS Common Chemistry |
| Melting Point | 177-179 °C | CAS Common Chemistry |
| Name | D-Tyrosine, methyl ester, hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | 0.8567999999999993 | RDKit |
| 0.8568 | RDKit | |
| Molar Refractivity | 59.05020000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 231.066220988 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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200 ppm
180
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20
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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 = 231.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14ClNO3.
