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Molecule
Alanine, 3-(P-Acetylphenyl)-, Hydrochloride, L-
CAS: 20299-31-4 · C11H14ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20299-31-4
- Molecular Formula
- C11H14ClNO3
- Molecular Mass
- 243.69 g/mol
Identifiers
CAS Registry Number
20299-31-4
SMILES
CC(=O)c1ccc(C[C@H](N)C(=O)O)cc1.Cl
InChI Key
TZRAOLAVYBTWGD-PPHPATTJSA-N
InChI
InChI=1S/C11H13NO3.ClH/c1-7(13)9-4-2-8(3-5-9)6-10(12)11(14)15;/h2-5,10H,6,12H2,1H3,(H,14,15);1H/t10-;/m0./s1
Names and Synonyms
- Alanine, 3-(P-Acetylphenyl)-, Hydrochloride, L- Synonym
- Alanine, 3-(p-acetylphenyl)-, hydrochloride, L- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.69 g/mol | CAS Common Chemistry |
| 243.68999999999997 g/mol | RDKit | |
| 243.687 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C(N)CC1=CC=C(C=C1)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO3.ClH/c1-7(13)9-4-2-8(3-5-9)6-10(12)11(14)15;/h2-5,10H,6,12H2,1H3,(H,14,15);1H/t10-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TZRAOLAVYBTWGD-PPHPATTJSA-N | CAS Common Chemistry |
| Name | Alanine, 3-(p-acetylphenyl)-, hydrochloride, L- | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | 1.2653999999999999 | RDKit |
| 1.2654 | RDKit | |
| Molar Refractivity | 63.009700000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 243.066220988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 243.69 g/mol. Edit any field — others recompute live.
