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Molecule
Methyl 4-Nitro-L-Phenylalaninate Hydrochloride
CAS: 17193-40-7 · C10H13ClN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17193-40-7
- Molecular Formula
- C10H13ClN2O4
- Molecular Mass
- 260.68 g/mol
Identifiers
CAS Registry Number
17193-40-7
SMILES
COC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1.Cl
InChI Key
BTHMRXRBXYHLRA-FVGYRXGTSA-N
InChI
InChI=1S/C10H12N2O4.ClH/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15;/h2-5,9H,6,11H2,1H3;1H/t9-;/m0./s1
Names and Synonyms
- Methyl 4-Nitro-L-Phenylalaninate Hydrochloride Synonym
- L-Phenylalanine, 4-nitro-, methyl ester, hydrochloride (1:1) Synonym
- Alanine, 3-(p-nitrophenyl)-, methyl ester, monohydrochloride, L- Synonym
- L-Phenylalanine, 4-nitro-, methyl ester, monohydrochloride Synonym
- p-Nitrophenylalanine methyl ester hydrochloride Synonym
- Methyl 4-nitro-L-phenylalaninate hydrochloride Synonym
- (S)-1-Methoxycarbonyl-2-(4-nitrophenyl)ethanaminium chloride Synonym
- (S)-2-Amino-3-(4-nitrophenyl)propionic acid methyl ester hydrochloride Synonym
- Methyl (S)-2-amino-3-(4-nitrophenyl)propanoate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.68 g/mol | CAS Common Chemistry |
| 260.67699999999996 g/mol | RDKit | |
| 260.677 g/mol | RDKit | |
| 260.674 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C(N)CC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O4.ClH/c1-16-10(13)9(11)6-7-2-4-8(5-3-7)12(14)15;/h2-5,9H,6,11H2,1H3;1H/t9-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BTHMRXRBXYHLRA-FVGYRXGTSA-N | CAS Common Chemistry |
| Name | Methyl 4-nitro-L-phenylalaninate hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.46000000000001 Ų | RDKit |
| 95.46 Ų | RDKit | |
| 90.62 Ų | chempirical lib | |
| LogP | 1.0593999999999997 | RDKit |
| 1.0594 | RDKit | |
| Molar Refractivity | 64.03980000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 260.056384576 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
160
140
120
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40
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 = 260.68 g/mol. Edit any field — others recompute live.
