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Molecule
Α-Methyltyrosine Methyl Ester Hydrochloride
CAS: 7361-31-1 · C11H16ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7361-31-1
- Molecular Formula
- C11H16ClNO3
- Molecular Mass
- 245.71 g/mol
Identifiers
CAS Registry Number
7361-31-1
SMILES
COC(=O)C(C)(N)Cc1ccc(O)cc1.Cl
InChI Key
OOVDEPZODSXAMU-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO3.ClH/c1-11(12,10(14)15-2)7-8-3-5-9(13)6-4-8;/h3-6,13H,7,12H2,1-2H3;1H
Names and Synonyms
- Α-Methyltyrosine Methyl Ester Hydrochloride Synonym
- Tyrosine, α-methyl-, methyl ester, hydrochloride (1:1) Synonym
- Tyrosine, α-methyl-, methyl ester, hydrochloride, DL- Synonym
- DL-Tyrosine, α-methyl-, methyl ester, hydrochloride Synonym
- Tyrosine, α-methyl-, methyl ester, hydrochloride Synonym
- H 44/68 Synonym
- DL-α-Methyltyrosine methyl ester hydrochloride Synonym
- (±)-α-Methyl-p-tyrosine methyl ester hydrochloride Synonym
- Methyl DL-α-methyltyrosine hydrochloride Synonym
- DL-α-Methyl-p-tyrosine methyl ester hydrochloride Synonym
- (dl)-α-Methyl-p-tyrosine methyl ester hydrochloride Synonym
- α-Methyl-p-tyrosine methyl ester hydrochloride Synonym
- α-Methyltyrosine methyl ester hydrochloride Synonym
- NSC 152035 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.71 g/mol | CAS Common Chemistry |
| 245.70600000000005 g/mol | RDKit | |
| 245.706 g/mol | RDKit | |
| 245.703 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C(N)(C)CC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO3.ClH/c1-11(12,10(14)15-2)7-8-3-5-9(13)6-4-8;/h3-6,13H,7,12H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=OOVDEPZODSXAMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-Methyltyrosine methyl ester hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 1.2468999999999997 | RDKit |
| 1.2469 | RDKit | |
| Molar Refractivity | 63.66720000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 245.081871052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 245.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16ClNO3.
