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Molecule
L-Phenylalanine, 4-Amino-, Hydrochloride (1:1)
CAS: 62040-55-5 · C9H13ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62040-55-5
- Molecular Formula
- C9H13ClN2O2
- Molecular Mass
- 216.67 g/mol
Identifiers
CAS Registry Number
62040-55-5
SMILES
Cl.Nc1ccc(C[C@H](N)C(=O)O)cc1
InChI Key
ISCZSPZLBJLJGO-QRPNPIFTSA-N
InChI
InChI=1S/C9H12N2O2.ClH/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;/h1-4,8H,5,10-11H2,(H,12,13);1H/t8-;/m0./s1
Names and Synonyms
- L-Phenylalanine, 4-Amino-, Hydrochloride (1:1) Synonym
- L-Phenylalanine, 4-amino-, hydrochloride (1:1) Synonym
- L-Phenylalanine, 4-amino-, monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.67 g/mol | CAS Common Chemistry |
| 216.668 g/mol | RDKit | |
| 216.665 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C(N)CC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2O2.ClH/c10-7-3-1-6(2-4-7)5-8(11)9(12)13;/h1-4,8H,5,10-11H2,(H,12,13);1H/t8-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ISCZSPZLBJLJGO-QRPNPIFTSA-N | CAS Common Chemistry |
| Name | L-Phenylalanine, 4-amino-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.34 Ų | RDKit |
| LogP | 0.6449999999999998 | RDKit |
| 0.645 | RDKit | |
| Molar Refractivity | 57.417600000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 216.066555336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 216.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13ClN2O2.
